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

C20H34O — CID 53320098

IUPAC2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
SMILESCC1=CCC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7?/t16-,17-,18+,20+/m1/s1
InChIKeyDPKKEAURYKNYJG-GBIBTPBBSA-N
MW290.49 g/mol
LogP5.50
Rot. Bonds1

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

2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol (PubChem CID 53320098) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID53320098
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
SMILESCC1=CCC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1
InChIInChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7?/t16-,17-,18+,20+/m1/s1
InChIKeyDPKKEAURYKNYJG-GBIBTPBBSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol (CID 53320098) is 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol is CC1=CCC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1.
What is the InChIKey of 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The InChIKey is DPKKEAURYKNYJG-GBIBTPBBSA-N. The full InChI is InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7?/t16-,17-,18+,20+/m1/s1.
What are the key properties of 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol?
2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,4E,6R,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol is sourced from PubChem (CID 53320098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).