(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

C17H28O2 — CID 10869159

IUPAC(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
SMILESCO[C@H]1CC[C@]2(C)[C@@H]3CC(O)CC3=CC[C@H]2C1(C)C
InChIInChI=1S/C17H28O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h5,12-15,18H,6-10H2,1-4H3/t12?,13-,14+,15+,17-/m1/s1
InChIKeyAKUUCSGSFOZQCS-HTECQFGASA-N
MW264.41 g/mol
LogP3.54
Rot. Bonds1

About (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

(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 (PubChem CID 10869159) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10869159
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(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
SMILESCO[C@H]1CC[C@]2(C)[C@@H]3CC(O)CC3=CC[C@H]2C1(C)C
InChIInChI=1S/C17H28O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h5,12-15,18H,6-10H2,1-4H3/t12?,13-,14+,15+,17-/m1/s1
InChIKeyAKUUCSGSFOZQCS-HTECQFGASA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 165355558
(3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162919673
(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol
CID 71530219
(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
3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700
[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 46704376
(14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 70643510
(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159336150
(3S,8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44542191
(3S,6aR,6bS,8aR,12aS,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 24810892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1CC[C@]2(C)[C@@H]3CC(O)CC3=CC[C@H]2C1(C)C.
What is the InChIKey of (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?
The InChIKey is AKUUCSGSFOZQCS-HTECQFGASA-N. The full InChI is InChI=1S/C17H28O2/c1-16(2)14-6-5-11-9-12(18)10-13(11)17(14,3)8-7-15(16)19-4/h5,12-15,18H,6-10H2,1-4H3/t12?,13-,14+,15+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 264.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 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-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol is sourced from PubChem (CID 10869159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).