[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C21H20O7 — CID 155032219

IUPAC[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCO[C@@H]43)cc2)cc1
InChIInChI=1S/C21H20O7/c1-24-15-6-2-13(3-7-15)20(22)27-16-8-4-14(5-9-16)21(23)28-18-12-26-17-10-11-25-19(17)18/h2-9,17-19H,10-12H2,1H3/t17?,18?,19-/m0/s1
InChIKeyIDQNGRLJWVIBNW-ACBHZAAOSA-N
MW384.38 g/mol
LogP2.63
Rot. Bonds5

About [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 155032219) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
PubChem CID155032219
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCO[C@@H]43)cc2)cc1
InChIInChI=1S/C21H20O7/c1-24-15-6-2-13(3-7-15)20(22)27-16-8-4-14(5-9-16)21(23)28-18-12-26-17-10-11-25-19(17)18/h2-9,17-19H,10-12H2,1H3/t17?,18?,19-/m0/s1
InChIKeyIDQNGRLJWVIBNW-ACBHZAAOSA-N
XLogP2.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 155032219) is [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4CCO[C@@H]43)cc2)cc1.
What is the InChIKey of [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is IDQNGRLJWVIBNW-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-15-6-2-13(3-7-15)20(22)27-16-8-4-14(5-9-16)21(23)28-18-12-26-17-10-11-25-19(17)18/h2-9,17-19H,10-12H2,1H3/t17?,18?,19-/m0/s1.
What are the key properties of [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 384.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 155032219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).