5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

C20H30O3 — CID 162994490

IUPAC5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESCC1=CCC(O)C(C)=CC(O)C(=O)C(C)=CC2C(CC1)C2(C)C
InChIInChI=1S/C20H30O3/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/h7,10-11,15-18,21-22H,6,8-9H2,1-5H3
InChIKeyNGYQHXUVEHURAE-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.57
Rot. Bonds

About 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (PubChem CID 162994490) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
PubChem CID162994490
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESCC1=CCC(O)C(C)=CC(O)C(=O)C(C)=CC2C(CC1)C2(C)C
InChIInChI=1S/C20H30O3/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/h7,10-11,15-18,21-22H,6,8-9H2,1-5H3
InChIKeyNGYQHXUVEHURAE-UHFFFAOYSA-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'}

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Related Compounds

(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one
CID 177420186
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279
(1R,2Z,6E,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
CID 10638118
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
CID 46186115
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The IUPAC name of 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (CID 162994490) is 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.
What is the SMILES notation for 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The canonical SMILES for 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is CC1=CCC(O)C(C)=CC(O)C(=O)C(C)=CC2C(CC1)C2(C)C.
What is the InChIKey of 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The InChIKey is NGYQHXUVEHURAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/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/h7,10-11,15-18,21-22H,6,8-9H2,1-5H3.
What are the key properties of 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-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 5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is sourced from PubChem (CID 162994490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).