(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol

C20H32O — CID 163008897

IUPAC(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol
SMILESCC1=CC[C@@]2(O)C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(21)14-12-17(3)18(10-9-15)19(20,4)5/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20+/m1/s1
InChIKeyJHQQXWKEOHDOAU-SZGOYFOPSA-N
MW288.48 g/mol
LogP5.57
Rot. Bonds

About (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol

(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol (PubChem CID 163008897) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol.

Molecular Properties

Compound Name(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol
PubChem CID163008897
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol
SMILESCC1=CC[C@@]2(O)C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C
InChIInChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(21)14-12-17(3)18(10-9-15)19(20,4)5/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20+/m1/s1
InChIKeyJHQQXWKEOHDOAU-SZGOYFOPSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
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 (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol?
The IUPAC name of (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol (CID 163008897) is (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol.
What is the SMILES notation for (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol?
The canonical SMILES for (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol is CC1=CC[C@@]2(O)C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C.
What is the InChIKey of (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol?
The InChIKey is JHQQXWKEOHDOAU-SZGOYFOPSA-N. The full InChI is InChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(21)14-12-17(3)18(10-9-15)19(20,4)5/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 (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol?
(1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-trien-1-ol is sourced from PubChem (CID 163008897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).