[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate

C21H20O8 — CID 70973267

IUPAC[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CO[C@@H]3[C@H]2OC[C@@H]3OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20O8/c1-25-15-8-4-13(5-9-15)21(24)29-17-11-27-18-16(10-26-19(17)18)28-20(23)12-2-6-14(22)7-3-12/h2-9,16-19,22H,10-11H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyXLDRLAJPZMLADW-VJANTYMQSA-N
MW400.38 g/mol
LogP1.95
Rot. Bonds5

About [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate

[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate (PubChem CID 70973267) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
PubChem CID70973267
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CO[C@@H]3[C@H]2OC[C@@H]3OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20O8/c1-25-15-8-4-13(5-9-15)21(24)29-17-11-27-18-16(10-26-19(17)18)28-20(23)12-2-6-14(22)7-3-12/h2-9,16-19,22H,10-11H2,1H3/t16-,17-,18-,19-/m0/s1
InChIKeyXLDRLAJPZMLADW-VJANTYMQSA-N
XLogP1.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate with MolForge

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Related Compounds

[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 20610677
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
CID 161022989
[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 122417117
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 159467219
[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 58251755

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate?
The IUPAC name of [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate (CID 70973267) is [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate?
The canonical SMILES for [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate is COc1ccc(C(=O)O[C@H]2CO[C@@H]3[C@H]2OC[C@@H]3OC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate?
The InChIKey is XLDRLAJPZMLADW-VJANTYMQSA-N. The full InChI is InChI=1S/C21H20O8/c1-25-15-8-4-13(5-9-15)21(24)29-17-11-27-18-16(10-26-19(17)18)28-20(23)12-2-6-14(22)7-3-12/h2-9,16-19,22H,10-11H2,1H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate?
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate has a molecular weight of 400.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 70973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).