(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

C15H22O3 — CID 14408097

IUPAC(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
SMILESC[C@]1([C@]2(C)C=C[C@@](C)(O)CC2)CC(=O)C=C1CO
InChIInChI=1S/C15H22O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,16,18H,5,7,9-10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyMKMOUQVTTUPKSO-KFWWJZLASA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds2

About (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one (PubChem CID 14408097) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
PubChem CID14408097
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
SMILESC[C@]1([C@]2(C)C=C[C@@](C)(O)CC2)CC(=O)C=C1CO
InChIInChI=1S/C15H22O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,16,18H,5,7,9-10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyMKMOUQVTTUPKSO-KFWWJZLASA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
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 (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The IUPAC name of (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one (CID 14408097) is (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one is C[C@]1([C@]2(C)C=C[C@@](C)(O)CC2)CC(=O)C=C1CO.
What is the InChIKey of (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The InChIKey is MKMOUQVTTUPKSO-KFWWJZLASA-N. The full InChI is InChI=1S/C15H22O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,16,18H,5,7,9-10H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
(4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 14408097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).