(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one

C15H22O3 — CID 10966920

IUPAC(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
SMILESC=C(C)[C@H](O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12-14,16-17H,1,5-6H2,2-4H3/b10-7+/t12-,13-,14+/m1/s1
InChIKeyWVHLEAHKGQZCQR-WWPRXLICSA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds5

About (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one

(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one (PubChem CID 10966920) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
PubChem CID10966920
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
SMILESC=C(C)[C@H](O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12-14,16-17H,1,5-6H2,2-4H3/b10-7+/t12-,13-,14+/m1/s1
InChIKeyWVHLEAHKGQZCQR-WWPRXLICSA-N
XLogP2.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one (CID 10966920) is (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one is C=C(C)[C@H](O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one?
The InChIKey is WVHLEAHKGQZCQR-WWPRXLICSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12-14,16-17H,1,5-6H2,2-4H3/b10-7+/t12-,13-,14+/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 10966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).