(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one

C10H14O2 — CID 131204402

IUPAC(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
SMILESCO[C@]1(C)C(=O)C[C@H]2CC=C[C@H]21
InChIInChI=1S/C10H14O2/c1-10(12-2)8-5-3-4-7(8)6-9(10)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyACVSZGMOXREJMJ-MRTMQBJTSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one

(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one (PubChem CID 131204402) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
PubChem CID131204402
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
SMILESCO[C@]1(C)C(=O)C[C@H]2CC=C[C@H]21
InChIInChI=1S/C10H14O2/c1-10(12-2)8-5-3-4-7(8)6-9(10)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyACVSZGMOXREJMJ-MRTMQBJTSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-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

(3R,3aR,6aS)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 10559000
(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 10583186
1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 12671102
Cyclopentanone, 2-ethoxy-2,5-dimethyl-3-(2-propenyl)-
CID 45098825
3-Methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 85185549
3-Methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 85194969
1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130754386
(1S,6R,8R)-8-methoxy-8-methylbicyclo[4.2.1]nona-2,4-dien-7-one
CID 130831597
(3R,3aR,6aS)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 130892492
(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 131047723
1-[(1S,2S,6S,7R)-3-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]ethanone
CID 177526609
1-[(1S,2R,6R,7R)-3-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]ethanone
CID 177584383

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one (CID 131204402) is (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one is CO[C@]1(C)C(=O)C[C@H]2CC=C[C@H]21.
What is the InChIKey of (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one?
The InChIKey is ACVSZGMOXREJMJ-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(12-2)8-5-3-4-7(8)6-9(10)11/h3,5,7-8H,4,6H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one?
(3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 131204402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).