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

C20H32O — CID 53321983

IUPAC(3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol
SMILESC/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1
InChIInChI=1S/C20H32O/c1-14(2)18-9-11-20(5)10-8-16(4)13-17(21)12-15(3)6-7-19(18)20/h8,12,14,17,21H,6-7,9-11,13H2,1-5H3/b15-12+,16-8+/t17-,20-/m1/s1
InChIKeyJMABOHOFIQCYCW-YSNVBICFSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds1

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

(3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol (PubChem CID 53321983) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol.

Molecular Properties

Compound Name(3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol
PubChem CID53321983
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol
SMILESC/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1
InChIInChI=1S/C20H32O/c1-14(2)18-9-11-20(5)10-8-16(4)13-17(21)12-15(3)6-7-19(18)20/h8,12,14,17,21H,6-7,9-11,13H2,1-5H3/b15-12+,16-8+/t17-,20-/m1/s1
InChIKeyJMABOHOFIQCYCW-YSNVBICFSA-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 (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol?
The IUPAC name of (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol (CID 53321983) is (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol.
What is the SMILES notation for (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol?
The canonical SMILES for (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol is C/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1.
What is the InChIKey of (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol?
The InChIKey is JMABOHOFIQCYCW-YSNVBICFSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)18-9-11-20(5)10-8-16(4)13-17(21)12-15(3)6-7-19(18)20/h8,12,14,17,21H,6-7,9-11,13H2,1-5H3/b15-12+,16-8+/t17-,20-/m1/s1.
What are the key properties of (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol?
(3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-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 (3aS,5E,8S,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulen-8-ol is sourced from PubChem (CID 53321983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).