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

C20H32O — CID 10968205

IUPAC2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC/C1=C\C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20-/m1/s1
InChIKeyFSJNSCXEWKRPRT-HLFWTJLRSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds1

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

2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol (PubChem CID 10968205) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID10968205
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC/C1=C\C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20-/m1/s1
InChIKeyFSJNSCXEWKRPRT-HLFWTJLRSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol (CID 10968205) is 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol is C/C1=C\C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol?
The InChIKey is FSJNSCXEWKRPRT-HLFWTJLRSA-N. The full InChI is InChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20-/m1/s1.
What are the key properties of 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol?
2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol has a molecular weight of 288.48 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol is sourced from PubChem (CID 10968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).