(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol

C20H34O2 — CID 23427729

IUPAC(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
SMILESC/C1=C\CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@](O)(C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H34O2/c1-15-7-6-8-16(2)11-12-19(5)13-14-20(22,18(3,4)21)17(19)10-9-15/h7,11-12,16-17,21-22H,6,8-10,13-14H2,1-5H3/b12-11+,15-7+/t16-,17-,19+,20+/m1/s1
InChIKeyFRFOGWIJWVRMIV-BLNMWNOFSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol

(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol (PubChem CID 23427729) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol.

Molecular Properties

Compound Name(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
PubChem CID23427729
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol
SMILESC/C1=C\CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@](O)(C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H34O2/c1-15-7-6-8-16(2)11-12-19(5)13-14-20(22,18(3,4)21)17(19)10-9-15/h7,11-12,16-17,21-22H,6,8-10,13-14H2,1-5H3/b12-11+,15-7+/t16-,17-,19+,20+/m1/s1
InChIKeyFRFOGWIJWVRMIV-BLNMWNOFSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aR,4E,6R,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene
CID 51040259
2-[(2E,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol
CID 128964459
[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 162947422
(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
CID 66852026
(4S)-1,4-dimethylcyclohex-2-en-1-ol
CID 89083200
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
CID 162941479
5-methylcyclooct-5-ene-1,2-diol
CID 68741308
(1R,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 91458889

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The IUPAC name of (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol (CID 23427729) is (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol.
What is the SMILES notation for (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The canonical SMILES for (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol is C/C1=C\CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@](O)(C(C)(C)O)[C@@H]2CC1.
What is the InChIKey of (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
The InChIKey is FRFOGWIJWVRMIV-BLNMWNOFSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-7-6-8-16(2)11-12-19(5)13-14-20(22,18(3,4)21)17(19)10-9-15/h7,11-12,16-17,21-22H,6,8-10,13-14H2,1-5H3/b12-11+,15-7+/t16-,17-,19+,20+/m1/s1.
What are the key properties of (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol?
(1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4E,6R,9E,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol is sourced from PubChem (CID 23427729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).