[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate

C21H18ClNO8 — CID 45487860

IUPAC[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cnccc1Cl
InChIInChI=1S/C21H18ClNO8/c1-11(24)29-15-5-3-2-4-12(15)20(25)30-16-9-27-19-17(10-28-18(16)19)31-21(26)13-8-23-7-6-14(13)22/h2-8,16-19H,9-10H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyRQUUJJQZRXMRSV-WJFTUGDTSA-N
MW447.83 g/mol
LogP2.21
Rot. Bonds5

About [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate

[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate (PubChem CID 45487860) has the molecular formula C21H18ClNO8 and a molecular weight of 447.83 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
PubChem CID45487860
Molecular FormulaC21H18ClNO8
Molecular Weight447.83 g/mol
Exact Mass447.07
IUPAC Name[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cnccc1Cl
InChIInChI=1S/C21H18ClNO8/c1-11(24)29-15-5-3-2-4-12(15)20(25)30-16-9-27-19-17(10-28-18(16)19)31-21(26)13-8-23-7-6-14(13)22/h2-8,16-19H,9-10H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyRQUUJJQZRXMRSV-WJFTUGDTSA-N
XLogP2.21
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate (CID 45487860) is [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate is CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cnccc1Cl.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate?
The InChIKey is RQUUJJQZRXMRSV-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H18ClNO8/c1-11(24)29-15-5-3-2-4-12(15)20(25)30-16-9-27-19-17(10-28-18(16)19)31-21(26)13-8-23-7-6-14(13)22/h2-8,16-19H,9-10H2,1H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate?
[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate has a molecular weight of 447.83 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 45487860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).