(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

C9H12O2 — CID 11051852

IUPAC(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2CC(=O)OC[C@H]12
InChIInChI=1S/C9H12O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h2,7-8H,3-5H2,1H3/t7-,8-/m1/s1
InChIKeyNLSWZQGYBTYXAX-HTQZYQBOSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds

About (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11051852) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11051852
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2CC(=O)OC[C@H]12
InChIInChI=1S/C9H12O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h2,7-8H,3-5H2,1H3/t7-,8-/m1/s1
InChIKeyNLSWZQGYBTYXAX-HTQZYQBOSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-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

1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
4-Methyltetrahydrophthalic anhydride, cis-
CID 11953727
Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614
cis-1,2,3,6-Tetrahydro-4-methylphthalic anhydride
CID 74330
(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
CID 101410317
(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 162999538
4-Methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 12726603
Ethyl 3,7-dimethyloct-6-enoate
CID 549715
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-penta-3,4-dienyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 10266030

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 11051852) is (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is CC1=CC[C@@H]2CC(=O)OC[C@H]12.
What is the InChIKey of (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is NLSWZQGYBTYXAX-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h2,7-8H,3-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11051852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).