[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate

C24H22O10 — CID 58890257

IUPAC[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@@H]2CC3OC[C@@H](OC(=O)c4ccc(OC(C)=O)cc4)C3O2)cc1
InChIInChI=1S/C24H22O10/c1-13(25)30-17-7-3-15(4-8-17)23(27)32-20-12-29-19-11-21(33-22(19)20)34-24(28)16-5-9-18(10-6-16)31-14(2)26/h3-10,19-22H,11-12H2,1-2H3/t19?,20-,21-,22?/m1/s1
InChIKeyCTEVORNVBPHGBS-PWAJEDTMSA-N
MW470.43 g/mol
LogP2.43
Rot. Bonds6

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

[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate (PubChem CID 58890257) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate
PubChem CID58890257
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@@H]2CC3OC[C@@H](OC(=O)c4ccc(OC(C)=O)cc4)C3O2)cc1
InChIInChI=1S/C24H22O10/c1-13(25)30-17-7-3-15(4-8-17)23(27)32-20-12-29-19-11-21(33-22(19)20)34-24(28)16-5-9-18(10-6-16)31-14(2)26/h3-10,19-22H,11-12H2,1-2H3/t19?,20-,21-,22?/m1/s1
InChIKeyCTEVORNVBPHGBS-PWAJEDTMSA-N
XLogP2.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate?
The IUPAC name of [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate (CID 58890257) is [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate.
What is the SMILES notation for [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate?
The canonical SMILES for [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)O[C@@H]2CC3OC[C@@H](OC(=O)c4ccc(OC(C)=O)cc4)C3O2)cc1.
What is the InChIKey of [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate?
The InChIKey is CTEVORNVBPHGBS-PWAJEDTMSA-N. The full InChI is InChI=1S/C24H22O10/c1-13(25)30-17-7-3-15(4-8-17)23(27)32-20-12-29-19-11-21(33-22(19)20)34-24(28)16-5-9-18(10-6-16)31-14(2)26/h3-10,19-22H,11-12H2,1-2H3/t19?,20-,21-,22?/m1/s1.
What are the key properties of [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate?
[(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate has a molecular weight of 470.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl] 4-acetyloxybenzoate is sourced from PubChem (CID 58890257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).