5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C8H12O4 — CID 14027440

IUPAC5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CC(O)C(O)CC12
InChIInChI=1S/C8H12O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7,9-10H,1-3H2
InChIKeyBHWLMXVVHMTPGT-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.71
Rot. Bonds

About 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 14027440) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID14027440
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CC(O)C(O)CC12
InChIInChI=1S/C8H12O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7,9-10H,1-3H2
InChIKeyBHWLMXVVHMTPGT-UHFFFAOYSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

Lactinolide
CID 14336593
6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 53342235
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one
CID 139588648
rac-(1R,2S,5R)-6-oxabicyclo(3.2.1)octane-2-carboxylic acid
CID 132371572
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
Dimethyl (1s,2s,4s,5s)-4,5-Dihydroxycyclohexane-1,2-Dicarboxylate
CID 53389258
3,4,5-Trimethoxy-9-oxo-8-oxabicyclo[4.3.0]nonane-7-carboxylic acid
CID 3818645
Hexahydro-7-hydroxy-2(3H)-benzofuranone
CID 12316130
dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
CID 67189287
Ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
(3,4-Dihydroxycyclohexyl)methyl 3,4-dihydroxycyclohexanecarboxylate
CID 3024170
7-Hydroxy-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 152758775

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 14027440) is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1OCC2CC(O)C(O)CC12.
What is the InChIKey of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is BHWLMXVVHMTPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7,9-10H,1-3H2.
What are the key properties of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.71, 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,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 14027440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).