(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one

C16H20O — CID 134841145

IUPAC(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
SMILESCC1=C2C=C[C@]3(C)CC=CCC3[C@@H]2CCC1=O
InChIInChI=1S/C16H20O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h3-4,8,10,13-14H,5-7,9H2,1-2H3/t13-,14?,16+/m1/s1
InChIKeyKJKLWQBYKSSPBX-XIFZVWCKSA-N
MW228.33 g/mol
LogP3.82
Rot. Bonds

About (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one

(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one (PubChem CID 134841145) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
PubChem CID134841145
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
SMILESCC1=C2C=C[C@]3(C)CC=CCC3[C@@H]2CCC1=O
InChIInChI=1S/C16H20O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h3-4,8,10,13-14H,5-7,9H2,1-2H3/t13-,14?,16+/m1/s1
InChIKeyKJKLWQBYKSSPBX-XIFZVWCKSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,8a-dimethyl-3,4,4a,4b,5,6,7,8-octahydrophenanthren-2-one
CID 3462936
(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
CID 99951193
4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 13108168
(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
1,3,3,4-tetramethyl-2,6,7,7a-tetrahydro-1H-inden-5-one
CID 71389537
(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 91363505
(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one
CID 101235630
(9aS)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 129095073
(3R,3aR)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084352
(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one
CID 102070786
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
4a-methyl-2,5,8,8a-tetrahydro-1H-naphthalene
CID 565023

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The IUPAC name of (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one (CID 134841145) is (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The canonical SMILES for (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one is CC1=C2C=C[C@]3(C)CC=CCC3[C@@H]2CCC1=O.
What is the InChIKey of (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The InChIKey is KJKLWQBYKSSPBX-XIFZVWCKSA-N. The full InChI is InChI=1S/C16H20O/c1-11-12-8-10-16(2)9-4-3-5-14(16)13(12)6-7-15(11)17/h3-4,8,10,13-14H,5-7,9H2,1-2H3/t13-,14?,16+/m1/s1.
What are the key properties of (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one has a molecular weight of 228.33 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one is sourced from PubChem (CID 134841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).