(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one

C16H24O — CID 10489766

IUPAC(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
SMILESC=CC[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1CC2=O
InChIInChI=1S/C16H24O/c1-5-6-16-10-15(16,4)12-9-14(2,3)8-11(12)7-13(16)17/h5,11-12H,1,6-10H2,2-4H3/t11-,12+,15-,16+/m1/s1
InChIKeyVSLXYLDWWANQJB-KOZAUXTDSA-N
MW232.37 g/mol
LogP3.98
Rot. Bonds2

About (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one

(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one (PubChem CID 10489766) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one.

Molecular Properties

Compound Name(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
PubChem CID10489766
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
SMILESC=CC[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1CC2=O
InChIInChI=1S/C16H24O/c1-5-6-16-10-15(16,4)12-9-14(2,3)8-11(12)7-13(16)17/h5,11-12H,1,6-10H2,2-4H3/t11-,12+,15-,16+/m1/s1
InChIKeyVSLXYLDWWANQJB-KOZAUXTDSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one with MolForge

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Related Compounds

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3,3,5-trimethyl-5-prop-2-enylcyclohexan-1-one
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(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
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CID 123772845
(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
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(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The IUPAC name of (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one (CID 10489766) is (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one.
What is the SMILES notation for (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The canonical SMILES for (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one is C=CC[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1CC2=O.
What is the InChIKey of (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The InChIKey is VSLXYLDWWANQJB-KOZAUXTDSA-N. The full InChI is InChI=1S/C16H24O/c1-5-6-16-10-15(16,4)12-9-14(2,3)8-11(12)7-13(16)17/h5,11-12H,1,6-10H2,2-4H3/t11-,12+,15-,16+/m1/s1.
What are the key properties of (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one has a molecular weight of 232.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one is sourced from PubChem (CID 10489766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).