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

C16H24O2 — CID 71450978

IUPAC3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
SMILESCC1(C)C(=O)CCC2C1=CCC1(C)C(O)CCC21
InChIInChI=1S/C16H24O2/c1-15(2)11-8-9-16(3)12(5-7-14(16)18)10(11)4-6-13(15)17/h8,10,12,14,18H,4-7,9H2,1-3H3
InChIKeyMIZURHXEGUWOLO-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.10
Rot. Bonds

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

3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one (PubChem CID 71450978) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
PubChem CID71450978
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
SMILESCC1(C)C(=O)CCC2C1=CCC1(C)C(O)CCC21
InChIInChI=1S/C16H24O2/c1-15(2)11-8-9-16(3)12(5-7-14(16)18)10(11)4-6-13(15)17/h8,10,12,14,18H,4-7,9H2,1-3H3
InChIKeyMIZURHXEGUWOLO-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
(1S,3bS,12aS)-1-hydroxy-12a-methyl-1,2,3,3a,3b,4,5,8,9,12-decahydroindeno[5,4-f]quinolizin-7-one
CID 52947845
(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 174373926
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10641273
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one (CID 71450978) is 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one is CC1(C)C(=O)CCC2C1=CCC1(C)C(O)CCC21.
What is the InChIKey of 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is MIZURHXEGUWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2)11-8-9-16(3)12(5-7-14(16)18)10(11)4-6-13(15)17/h8,10,12,14,18H,4-7,9H2,1-3H3.
What are the key properties of 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one?
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 248.37 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 71450978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).