1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one

C16H22O — CID 3462936

IUPAC1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one
SMILESCC1=C2C=CC3(C)CCCCC3C2CCC1=O
InChIInChI=1S/C16H22O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h8,10,13-14H,3-7,9H2,1-2H3
InChIKeyOVAFVKYBXXPAID-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.05
Rot. Bonds

About 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one

1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one (PubChem CID 3462936) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one.

Molecular Properties

Compound Name1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one
PubChem CID3462936
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one
SMILESCC1=C2C=CC3(C)CCCCC3C2CCC1=O
InChIInChI=1S/C16H22O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h8,10,13-14H,3-7,9H2,1-2H3
InChIKeyOVAFVKYBXXPAID-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one with MolForge

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Related Compounds

(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
CID 134841145
(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 91363505
(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384
(3R,3aR)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084352
(9aS)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 129095073
(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one
CID 102070786
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
CID 11535664
1,3,3,4-tetramethyl-2,6,7,7a-tetrahydro-1H-inden-5-one
CID 71389537
(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 152780151
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 151935010
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758

Frequently Asked Questions

What is the IUPAC name of 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one?
The IUPAC name of 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one (CID 3462936) is 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one.
What is the SMILES notation for 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one?
The canonical SMILES for 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one is CC1=C2C=CC3(C)CCCCC3C2CCC1=O.
What is the InChIKey of 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one?
The InChIKey is OVAFVKYBXXPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h8,10,13-14H,3-7,9H2,1-2H3.
What are the key properties of 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one?
1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one has a molecular weight of 230.35 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one is sourced from PubChem (CID 3462936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).