4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone

C15H24O2 — CID 535226

IUPAC4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)C2(C1(CC(CC2)C(=C)C)O)C
InChIInChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3
InChIKeyBMGSSZITOGSORO-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.00
Rot. Bonds1

About 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone

4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone (PubChem CID 535226) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone
PubChem CID535226
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1CCC(=O)C2(C1(CC(CC2)C(=C)C)O)C
InChIInChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3
InChIKeyBMGSSZITOGSORO-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity360

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone with MolForge

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Related Compounds

Corymbolone
CID 178931
Ilicic Aldehyde
CID 46227015
Chlorantene G
CID 25147593
Ent-4(15)-Eudesmen-11-Ol-1-One
CID 44479733
Cyperusol D
CID 11311311
(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 163050363
5alpha-Hydroxy-14-eudesm-11-EN-3-one
CID 11572218
(4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 15127781
(3S,4aR,5R,8aR)-5-(2-hydroxypropan-2-yl)-3-methyl-8-methylidene-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 10823750
Wiedemannic acid
CID 14633215
(1S,4R,4aS,7S,8aR)-4a-hydroxy-1,4-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 162994634
Dihydrocapsenone
CID 157010074

Frequently Asked Questions

What is the IUPAC name of 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone?
The IUPAC name of 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone (CID 535226) is 4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone?
The canonical SMILES for 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone is CC1CCC(=O)C2(C1(CC(CC2)C(=C)C)O)C.
What is the InChIKey of 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone?
The InChIKey is BMGSSZITOGSORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3.
What are the key properties of 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone?
4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone has a molecular weight of 236.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-Hydroxy-6-isopropenyl-4,8a-dimethyloctahydro-1(2H)-naphthalenone is sourced from PubChem (CID 535226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).