(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

C17H26O2 — CID 101034993

IUPAC(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCO[C@H]1CC[C@]2(C)[C@@H]3CC(=O)C=C3CC[C@H]2C1(C)C
InChIInChI=1S/C17H26O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h9,13-15H,5-8,10H2,1-4H3/t13-,14+,15+,17-/m1/s1
InChIKeyFHWUZHOMDRUZNY-WBTNSWJXSA-N
MW262.39 g/mol
LogP3.75
Rot. Bonds1

About (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (PubChem CID 101034993) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
PubChem CID101034993
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCO[C@H]1CC[C@]2(C)[C@@H]3CC(=O)C=C3CC[C@H]2C1(C)C
InChIInChI=1S/C17H26O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h9,13-15H,5-8,10H2,1-4H3/t13-,14+,15+,17-/m1/s1
InChIKeyFHWUZHOMDRUZNY-WBTNSWJXSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one with MolForge

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Related Compounds

(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 101238924
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol
CID 10869159
(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 153011722
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162924614
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162869753
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163030196
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 550210
(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 102118065
(1S,6R,7S,8S,11R,12S,15R,16R,19S,21S)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
CID 162942351
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate
CID 54253037
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228

Frequently Asked Questions

What is the IUPAC name of (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The IUPAC name of (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (CID 101034993) is (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.
What is the SMILES notation for (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The canonical SMILES for (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is CO[C@H]1CC[C@]2(C)[C@@H]3CC(=O)C=C3CC[C@H]2C1(C)C.
What is the InChIKey of (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The InChIKey is FHWUZHOMDRUZNY-WBTNSWJXSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h9,13-15H,5-8,10H2,1-4H3/t13-,14+,15+,17-/m1/s1.
What are the key properties of (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one has a molecular weight of 262.39 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 101034993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).