5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C8H10O4 — CID 15120922

IUPAC5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CC(O)C(O)C=C12
InChIInChI=1S/C8H10O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h2,4,6-7,9-10H,1,3H2
InChIKeyKAECERKUEJLFKO-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.79
Rot. Bonds

About 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 15120922) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID15120922
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CC(O)C(O)C=C12
InChIInChI=1S/C8H10O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h2,4,6-7,9-10H,1,3H2
InChIKeyKAECERKUEJLFKO-UHFFFAOYSA-N
XLogP-0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Rubratoxin B
CID 11969548
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214
miller-9Z-enolide
CID 12015910
[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 56642940
2-methylacrylic acid [(3aR,4S,11S,11aR)-11-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] ester
CID 56642958
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
Nonanoic acid 2-hydroxy-1-[4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338736
Nonanoic acid (S)-2-hydroxy-1-[4-(3-methyl-butylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338801
[(6Z,10Z)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 56776326

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 15120922) is 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is O=C1OCC2CC(O)C(O)C=C12.
What is the InChIKey of 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is KAECERKUEJLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h2,4,6-7,9-10H,1,3H2.
What are the key properties of 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 170.16 g/mol, XLogP of -0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 15120922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).