(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

C20H28O3 — CID 44559806

IUPAC(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C/C(=O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,16-18,22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t16-,17+,18+/m1/s1
InChIKeyJIIKYOGYPVGXIF-KGGAYIFYSA-N
MW316.44 g/mol
LogP3.78
Rot. Bonds

About (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (PubChem CID 44559806) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.

Molecular Properties

Compound Name(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
PubChem CID44559806
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C/C(=O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,16-18,22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t16-,17+,18+/m1/s1
InChIKeyJIIKYOGYPVGXIF-KGGAYIFYSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The IUPAC name of (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (CID 44559806) is (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.
What is the SMILES notation for (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The canonical SMILES for (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is C/C1=C/C(=O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C.
What is the InChIKey of (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The InChIKey is JIIKYOGYPVGXIF-KGGAYIFYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,16-18,22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t16-,17+,18+/m1/s1.
What are the key properties of (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
(1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione has a molecular weight of 316.44 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is sourced from PubChem (CID 44559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).