(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione

C20H28O3 — CID 163194967

IUPAC(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione
SMILESC/C1=C/[C@@H]2[C@@H](CC/C(C)=C/C[C@H](O)/C(C)=C/C(=O)C1=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-17,21H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10-/t15-,16-,17+/m1/s1
InChIKeyGNPSTVCORUXMCF-LOPQSOHLSA-N
MW316.44 g/mol
LogP3.78
Rot. Bonds

About (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione

(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione (PubChem CID 163194967) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione.

Molecular Properties

Compound Name(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione
PubChem CID163194967
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione
SMILESC/C1=C/[C@@H]2[C@@H](CC/C(C)=C/C[C@H](O)/C(C)=C/C(=O)C1=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-17,21H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10-/t15-,16-,17+/m1/s1
InChIKeyGNPSTVCORUXMCF-LOPQSOHLSA-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione?
The IUPAC name of (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione (CID 163194967) is (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione.
What is the SMILES notation for (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione?
The canonical SMILES for (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione is C/C1=C/[C@@H]2[C@@H](CC/C(C)=C/C[C@H](O)/C(C)=C/C(=O)C1=O)C2(C)C.
What is the InChIKey of (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione?
The InChIKey is GNPSTVCORUXMCF-LOPQSOHLSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-17,21H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10-/t15-,16-,17+/m1/s1.
What are the key properties of (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione?
(1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-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 (1R,2Z,6E,8S,10E,14R)-8-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5-dione is sourced from PubChem (CID 163194967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).