(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C8H12O3 — CID 90451231

IUPAC(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC(O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7?/m1/s1
InChIKeyWSOHLYNFOKPDQS-JEAXJGTLSA-N
MW156.18 g/mol
LogP0.67
Rot. Bonds

About (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 90451231) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID90451231
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC(O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7?/m1/s1
InChIKeyWSOHLYNFOKPDQS-JEAXJGTLSA-N
XLogP0.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 90451231) is (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1OC(O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is WSOHLYNFOKPDQS-JEAXJGTLSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7?/m1/s1.
What are the key properties of (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).