(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one

C15H22O4 — CID 11230906

IUPAC(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
SMILESC=C(CCC=C(C)C)C1=C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O
InChIInChI=1S/C15H22O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,8,12,14,16,18-19H,3,5,7H2,1-2,4H3/t12-,14+,15+/m1/s1
InChIKeyFZRWFGUOALKHJG-SNPRPXQTSA-N
MW266.34 g/mol
LogP1.27
Rot. Bonds4

About (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one

(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one (PubChem CID 11230906) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
PubChem CID11230906
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
SMILESC=C(CCC=C(C)C)C1=C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O
InChIInChI=1S/C15H22O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,8,12,14,16,18-19H,3,5,7H2,1-2,4H3/t12-,14+,15+/m1/s1
InChIKeyFZRWFGUOALKHJG-SNPRPXQTSA-N
XLogP1.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one (CID 11230906) is (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one is C=C(CCC=C(C)C)C1=C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O.
What is the InChIKey of (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The InChIKey is FZRWFGUOALKHJG-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,8,12,14,16,18-19H,3,5,7H2,1-2,4H3/t12-,14+,15+/m1/s1.
What are the key properties of (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 11230906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).