(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one

C15H18O — CID 99951193

IUPAC(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
SMILESC[C@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC=CC2
InChIInChI=1S/C15H18O/c1-15-8-3-2-4-14(15)13-6-5-12(16)10-11(13)7-9-15/h2-3,7,9-10,13-14H,4-6,8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyFXOUFKCTHRODGA-KKUMJFAQSA-N
MW214.31 g/mol
LogP3.43
Rot. Bonds

About (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one

(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one (PubChem CID 99951193) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
PubChem CID99951193
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
SMILESC[C@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC=CC2
InChIInChI=1S/C15H18O/c1-15-8-3-2-4-14(15)13-6-5-12(16)10-11(13)7-9-15/h2-3,7,9-10,13-14H,4-6,8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyFXOUFKCTHRODGA-KKUMJFAQSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.43
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

(4aS,8aS)-1,8a-dimethyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one
CID 134841145
(8S,9S,10R,11S,13S,14S)-11-fluoro-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11173744
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
CID 70915997
(13S)-13-methylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-3,4-didehydro-2H-furan]-3-one
CID 143827627
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081
4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 13108168
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The IUPAC name of (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one (CID 99951193) is (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The canonical SMILES for (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one is C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@@H]1CC=CC2.
What is the InChIKey of (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
The InChIKey is FXOUFKCTHRODGA-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H18O/c1-15-8-3-2-4-14(15)13-6-5-12(16)10-11(13)7-9-15/h2-3,7,9-10,13-14H,4-6,8H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one?
(4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one has a molecular weight of 214.31 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aS)-8a-methyl-3,4,4a,4b,5,8-hexahydrophenanthren-2-one is sourced from PubChem (CID 99951193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).