3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid

C14H14O7 — CID 20727104

IUPAC3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC2COC3C(O)COC23)c1
InChIInChI=1S/C14H14O7/c15-9-5-19-12-10(6-20-11(9)12)21-14(18)8-3-1-2-7(4-8)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeySONZYDDEFUMINH-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.07
Rot. Bonds3

About 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid

3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid (PubChem CID 20727104) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
PubChem CID20727104
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC2COC3C(O)COC23)c1
InChIInChI=1S/C14H14O7/c15-9-5-19-12-10(6-20-11(9)12)21-14(18)8-3-1-2-7(4-8)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeySONZYDDEFUMINH-UHFFFAOYSA-N
XLogP0.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid with MolForge

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Related Compounds

(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-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(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
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
CID 102353302
[(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
(3R,3aR,6S,6aR)-6-phenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 22808602
[(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
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid (CID 20727104) is 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid is O=C(O)c1cccc(C(=O)OC2COC3C(O)COC23)c1.
What is the InChIKey of 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid?
The InChIKey is SONZYDDEFUMINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c15-9-5-19-12-10(6-20-11(9)12)21-14(18)8-3-1-2-7(4-8)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17).
What are the key properties of 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid?
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid has a molecular weight of 294.26 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 20727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).