(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

C11H16O3 — CID 101192912

IUPAC(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)[C@H](O)C=C[C@@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3/t7-,8+,11+/m0/s1
InChIKeyQMPUENMENUQYLB-VAOFZXAKSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds

About (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 101192912) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
PubChem CID101192912
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)[C@H](O)C=C[C@@]2(C)OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3/t7-,8+,11+/m0/s1
InChIKeyQMPUENMENUQYLB-VAOFZXAKSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

(+)-Miliusane Ix
CID 11552004
(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
CID 5319335
[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321812
[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one
CID 155517562
methyl 2-[(1R,2R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxycyclohex-3-en-1-yl]acetate
CID 155519791
(4aR,5S,7aS)-7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 130929387
(3aS,5R,7aS)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
CID 162933249
(3S,3aS,5S,6E,10E,11aS)-5-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162934398
rac-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
CID 165981806
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (CID 101192912) is (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is CC1(C)[C@H](O)C=C[C@@]2(C)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is QMPUENMENUQYLB-VAOFZXAKSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3/t7-,8+,11+/m0/s1.
What are the key properties of (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 101192912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).