(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H22O3 — CID 638988

IUPAC(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESC=C([C@@H](O)C(=O)CC(C)C)[C@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3/t12-,15-/m1/s1
InChIKeyUMUOILKKFDBBJM-IUODEOHRSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds5

About (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one

(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 638988) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID638988
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESC=C([C@@H](O)C(=O)CC(C)C)[C@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3/t12-,15-/m1/s1
InChIKeyUMUOILKKFDBBJM-IUODEOHRSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 638988) is (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one is C=C([C@@H](O)C(=O)CC(C)C)[C@H]1CCC(C)=CC1=O.
What is the InChIKey of (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is UMUOILKKFDBBJM-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one?
(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 638988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).