1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol

C18H30O2 — CID 143680898

IUPAC1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
SMILESCC12CCCC=C1C1CCC(=O)C(C)(C)C1CC2.CO
InChIInChI=1S/C17H26O.CH4O/c1-16(2)13-9-11-17(3)10-5-4-6-14(17)12(13)7-8-15(16)18;1-2/h6,12-13H,4-5,7-11H2,1-3H3;2H,1H3
InChIKeyQLBQHECWVYORFE-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.13
Rot. Bonds

About 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol

1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol (PubChem CID 143680898) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol.

Molecular Properties

Compound Name1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
PubChem CID143680898
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
SMILESCC12CCCC=C1C1CCC(=O)C(C)(C)C1CC2.CO
InChIInChI=1S/C17H26O.CH4O/c1-16(2)13-9-11-17(3)10-5-4-6-14(17)12(13)7-8-15(16)18;1-2/h6,12-13H,4-5,7-11H2,1-3H3;2H,1H3
InChIKeyQLBQHECWVYORFE-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol with MolForge

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Related Compounds

(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 141158398
[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
5-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 130145147
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 121224258
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pentyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10688694
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10572117

Frequently Asked Questions

What is the IUPAC name of 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol?
The IUPAC name of 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol (CID 143680898) is 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol.
What is the SMILES notation for 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol?
The canonical SMILES for 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol is CC12CCCC=C1C1CCC(=O)C(C)(C)C1CC2.CO.
What is the InChIKey of 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol?
The InChIKey is QLBQHECWVYORFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O.CH4O/c1-16(2)13-9-11-17(3)10-5-4-6-14(17)12(13)7-8-15(16)18;1-2/h6,12-13H,4-5,7-11H2,1-3H3;2H,1H3.
What are the key properties of 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol?
1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol has a molecular weight of 278.44 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol is sourced from PubChem (CID 143680898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).