(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one

C20H30O3 — CID 44559808

IUPAC(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one
SMILESC/C1=C\[C@H](O)C(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)(O)/C=C/C1)C2(C)C
InChIInChI=1S/C20H30O3/c1-13-7-6-9-20(5,23)10-8-15-16(19(15,3)4)12-14(2)18(22)17(21)11-13/h6,9,11-12,15-17,21,23H,7-8,10H2,1-5H3/b9-6+,13-11+,14-12+/t15-,16-,17+,20?/m1/s1
InChIKeyDGENOXRJSTZHMV-KUOLMVOASA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds

About (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one

(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one (PubChem CID 44559808) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one.

Molecular Properties

Compound Name(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one
PubChem CID44559808
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one
SMILESC/C1=C\[C@H](O)C(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)(O)/C=C/C1)C2(C)C
InChIInChI=1S/C20H30O3/c1-13-7-6-9-20(5,23)10-8-15-16(19(15,3)4)12-14(2)18(22)17(21)11-13/h6,9,11-12,15-17,21,23H,7-8,10H2,1-5H3/b9-6+,13-11+,14-12+/t15-,16-,17+,20?/m1/s1
InChIKeyDGENOXRJSTZHMV-KUOLMVOASA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one?
The IUPAC name of (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one (CID 44559808) is (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one.
What is the SMILES notation for (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one?
The canonical SMILES for (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one is C/C1=C\[C@H](O)C(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)(O)/C=C/C1)C2(C)C.
What is the InChIKey of (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one?
The InChIKey is DGENOXRJSTZHMV-KUOLMVOASA-N. The full InChI is InChI=1S/C20H30O3/c1-13-7-6-9-20(5,23)10-8-15-16(19(15,3)4)12-14(2)18(22)17(21)11-13/h6,9,11-12,15-17,21,23H,7-8,10H2,1-5H3/b9-6+,13-11+,14-12+/t15-,16-,17+,20?/m1/s1.
What are the key properties of (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one?
(1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one has a molecular weight of 318.46 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5S,6E,9E,14R)-5,11-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,9-trien-4-one is sourced from PubChem (CID 44559808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).