(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one

C16H24O3 — CID 101251467

IUPAC(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
SMILESCOCOCC1=C(C)C[C@@H]2C[C@H]3CCC(=O)[C@@]3(C)[C@H]12
InChIInChI=1S/C16H24O3/c1-10-6-11-7-12-4-5-14(17)16(12,2)15(11)13(10)8-19-9-18-3/h11-12,15H,4-9H2,1-3H3/t11-,12-,15+,16+/m1/s1
InChIKeyOLCVCESIHDTMHH-MPTQWLOMSA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds4

About (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one

(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one (PubChem CID 101251467) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one.

Molecular Properties

Compound Name(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
PubChem CID101251467
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
SMILESCOCOCC1=C(C)C[C@@H]2C[C@H]3CCC(=O)[C@@]3(C)[C@H]12
InChIInChI=1S/C16H24O3/c1-10-6-11-7-12-4-5-14(17)16(12,2)15(11)13(10)8-19-9-18-3/h11-12,15H,4-9H2,1-3H3/t11-,12-,15+,16+/m1/s1
InChIKeyOLCVCESIHDTMHH-MPTQWLOMSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-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

(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
CID 11745845
(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 10989629
(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11247107
(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one
CID 11414714
(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
CID 101251469
(1R,5S,6S,8S)-6-(methoxymethoxy)-5,9,9,10-tetramethyltricyclo[6.3.0.01,5]undec-10-en-3-one
CID 101553992

Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The IUPAC name of (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one (CID 101251467) is (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one.
What is the SMILES notation for (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The canonical SMILES for (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one is COCOCC1=C(C)C[C@@H]2C[C@H]3CCC(=O)[C@@]3(C)[C@H]12.
What is the InChIKey of (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The InChIKey is OLCVCESIHDTMHH-MPTQWLOMSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-6-11-7-12-4-5-14(17)16(12,2)15(11)13(10)8-19-9-18-3/h11-12,15H,4-9H2,1-3H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one?
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one has a molecular weight of 264.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one is sourced from PubChem (CID 101251467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).