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

C9H12O3 — CID 10583223

IUPAC(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2OC(=O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C9H12O3/c1-5-2-8-6(3-7(5)10)4-9(11)12-8/h2,6-8,10H,3-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQKTWZULJGPRDDD-GJMOJQLCSA-N
MW168.19 g/mol
LogP0.63
Rot. Bonds

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

(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10583223) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10583223
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2OC(=O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C9H12O3/c1-5-2-8-6(3-7(5)10)4-9(11)12-8/h2,6-8,10H,3-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQKTWZULJGPRDDD-GJMOJQLCSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(1R,3S,6R)-4-methylbicyclo[4.1.0]hept-4-en-3-ol
CID 23260985
(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
CID 163211761
(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
(3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 6441492
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11400761
(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 10583223) is (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C[C@H]2OC(=O)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is QKTWZULJGPRDDD-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-2-8-6(3-7(5)10)4-9(11)12-8/h2,6-8,10H,3-4H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10583223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).