2,5-Dioxo-1-pyrrolidyl [(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl] Carbonate - CAS 253265-97-3
Catalog: |
BB018860 |
Product Name: |
2,5-Dioxo-1-pyrrolidyl [(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl] Carbonate |
CAS: |
253265-97-3 |
Synonyms: |
carbonic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (2,5-dioxo-1-pyrrolidinyl) ester; [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate |
IUPAC Name: | [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate |
Description: | Darunavir intermediate. |
Molecular Weight: | 271.22 |
Molecular Formula: | C11H13NO7 |
Canonical SMILES: | C1COC2C1C(CO2)OC(=O)ON3C(=O)CCC3=O |
InChI: | InChI=1S/C11H13NO7/c13-8-1-2-9(14)12(8)19-11(15)18-7-5-17-10-6(7)3-4-16-10/h6-7,10H,1-5H2/t6-,7-,10+/m0/s1 |
InChI Key: | VCFNCYVHQSHFRH-MHYGZLNHSA-N |
Boiling Point: | 391.8 °C at 760 mmHg |
Density: | 1.51 g/cm3 |
Appearance: | White solid |
LogP: | -0.09710 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P261, P264, P270, P272, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P310, P321, P330, P333+P313, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
EP-3608326-A1 | Tricyclic inhibitors of hepatitis b virus | 20180810 |
WO-2020030781-A1 | Tricyclic inhibitors of hepatitis b virus | 20180810 |
EP-3833672-A1 | Tricyclic inhibitors of hepatitis b virus | 20180810 |
AU-2017361799-A1 | A simplified procedure for the preparation of darunavir | 20161117 |
CA-3041393-A1 | A simplified procedure for the preparation of darunavir | 20161117 |
Complexity: | 407 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 271.06920175 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 271.06920175 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 91.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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