(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol

C20H34O2 — CID 46850368

IUPAC(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
SMILESC/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,16-18,21-22H,6-7,10-13H2,1-5H3/b14-9+,15-8+/t16-,17+,18-,20+/m1/s1
InChIKeyYICFMSBOTKNMPW-ZTEYSRNXSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol

(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol (PubChem CID 46850368) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol.

Molecular Properties

Compound Name(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
PubChem CID46850368
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
SMILESC/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,16-18,21-22H,6-7,10-13H2,1-5H3/b14-9+,15-8+/t16-,17+,18-,20+/m1/s1
InChIKeyYICFMSBOTKNMPW-ZTEYSRNXSA-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 (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol?
The IUPAC name of (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol (CID 46850368) is (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol.
What is the SMILES notation for (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol?
The canonical SMILES for (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol is C/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C/C(C)=C/CC1.
What is the InChIKey of (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol?
The InChIKey is YICFMSBOTKNMPW-ZTEYSRNXSA-N. The full InChI is InChI=1S/C20H34O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,16-18,21-22H,6-7,10-13H2,1-5H3/b14-9+,15-8+/t16-,17+,18-,20+/m1/s1.
What are the key properties of (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol?
(1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-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 (1R,3aR,5E,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol is sourced from PubChem (CID 46850368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).