(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C10H14O2 — CID 131047723

IUPAC(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCOCC1C=C[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C10H14O2/c1-12-6-8-3-2-7-4-9(11)5-10(7)8/h2-3,7-8,10H,4-6H2,1H3/t7-,8?,10+/m1/s1
InChIKeyZEAGRIHWYBVJIJ-SHTILUHOSA-N
MW166.22 g/mol
LogP1.41
Rot. Bonds2

About (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 131047723) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID131047723
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCOCC1C=C[C@@H]2CC(=O)C[C@H]12
InChIInChI=1S/C10H14O2/c1-12-6-8-3-2-7-4-9(11)5-10(7)8/h2-3,7-8,10H,4-6H2,1H3/t7-,8?,10+/m1/s1
InChIKeyZEAGRIHWYBVJIJ-SHTILUHOSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-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

Bicyclo[2.2.1]hept-5-en-2-one, 7-(methoxymethyl)-
CID 4179838
(1S,4R,7R)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 92286539
7-Syn-methoxymethylnorborn-5-en-2-one
CID 104372
(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
CID 101073213
(1R,4S,7R)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 101982162
methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 134892641
(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250217
(1R,4S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 20055570
7-Syn-methoxymethyl-5-norbornen-2-one
CID 45045314
(1S,4R,7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 92286543
(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
2-[(E)-but-2-enyl]-3-(hexoxymethyl)cyclopentan-1-one
CID 21511404

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 131047723) is (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is COCC1C=C[C@@H]2CC(=O)C[C@H]12.
What is the InChIKey of (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is ZEAGRIHWYBVJIJ-SHTILUHOSA-N. The full InChI is InChI=1S/C10H14O2/c1-12-6-8-3-2-7-4-9(11)5-10(7)8/h2-3,7-8,10H,4-6H2,1H3/t7-,8?,10+/m1/s1.
What are the key properties of (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
(3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(methoxymethyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 131047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).