1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one

C16H24O2 — CID 22967436

IUPAC1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
SMILESCC1(C)CCCC2(C)C3=C(CCC12)C(=O)CC3O
InChIInChI=1S/C16H24O2/c1-15(2)7-4-8-16(3)13(15)6-5-10-11(17)9-12(18)14(10)16/h12-13,18H,4-9H2,1-3H3
InChIKeyLFDQJOOBWCVCGW-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.24
Rot. Bonds

About 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one

1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one (PubChem CID 22967436) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
PubChem CID22967436
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
SMILESCC1(C)CCCC2(C)C3=C(CCC12)C(=O)CC3O
InChIInChI=1S/C16H24O2/c1-15(2)7-4-8-16(3)13(15)6-5-10-11(17)9-12(18)14(10)16/h12-13,18H,4-9H2,1-3H3
InChIKeyLFDQJOOBWCVCGW-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one with MolForge

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Related Compounds

(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 134954455
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
13-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162819470
(4aR,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 40561664
(4aR,7S,10aR,11bR)-7-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 177499874
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 11110018
1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 71434702
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
CID 162873139

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one?
The IUPAC name of 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one (CID 22967436) is 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one.
What is the SMILES notation for 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one?
The canonical SMILES for 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one is CC1(C)CCCC2(C)C3=C(CCC12)C(=O)CC3O.
What is the InChIKey of 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one?
The InChIKey is LFDQJOOBWCVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2)7-4-8-16(3)13(15)6-5-10-11(17)9-12(18)14(10)16/h12-13,18H,4-9H2,1-3H3.
What are the key properties of 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one?
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one has a molecular weight of 248.37 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 22967436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).