(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one

C14H20O2 — CID 10822815

IUPAC(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
SMILESC=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@]12C
InChIInChI=1S/C14H20O2/c1-9(2)16-11-8-13(4)7-6-10(3)14(13,5)12(11)15/h8-9H,3,6-7H2,1-2,4-5H3/t13-,14+/m0/s1
InChIKeyGRLWGQQFQOFTEB-UONOGXRCSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds2

About (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one

(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one (PubChem CID 10822815) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
PubChem CID10822815
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
SMILESC=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@]12C
InChIInChI=1S/C14H20O2/c1-9(2)16-11-8-13(4)7-6-10(3)14(13,5)12(11)15/h8-9H,3,6-7H2,1-2,4-5H3/t13-,14+/m0/s1
InChIKeyGRLWGQQFQOFTEB-UONOGXRCSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-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

(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
CID 10540581
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(3aS,6S,6aR)-6a-hydroxy-3a,6-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 10609190
(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one
CID 10609986
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11290513
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
3-Methoxy-9-methylidenespiro[4.4]non-3-en-2-one
CID 16663697
(1R,4S,5S)-1-methyl-10-propan-2-yloxy-4-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 23253122

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one (CID 10822815) is (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one is C=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@]12C.
What is the InChIKey of (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one?
The InChIKey is GRLWGQQFQOFTEB-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)16-11-8-13(4)7-6-10(3)14(13,5)12(11)15/h8-9H,3,6-7H2,1-2,4-5H3/t13-,14+/m0/s1.
What are the key properties of (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one?
(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one is sourced from PubChem (CID 10822815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).