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

C10H14O3 — CID 131067489

IUPAC(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2OC(=O)C(C)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h3,6-9,11H,4H2,1-2H3/t6?,7-,8+,9-/m1/s1
InChIKeyAMRGLBLGNKXMBU-XWKBEBHTSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds

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

(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 131067489) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID131067489
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@H]2OC(=O)C(C)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H14O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h3,6-9,11H,4H2,1-2H3/t6?,7-,8+,9-/m1/s1
InChIKeyAMRGLBLGNKXMBU-XWKBEBHTSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
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-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(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
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162845442
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 162918739
[(3S,3aS,5R,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 163189636
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
CID 162816865
(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
CID 118048937
(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10583223

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 131067489) is (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C[C@H]2OC(=O)C(C)[C@H]2C[C@@H]1O.
What is the InChIKey of (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is AMRGLBLGNKXMBU-XWKBEBHTSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h3,6-9,11H,4H2,1-2H3/t6?,7-,8+,9-/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.88, 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-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 131067489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).