(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one

C15H24O3 — CID 162998068

IUPAC(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one
SMILESC=C([C@@H](O)C(=O)CC(C)C)[C@@H]1CCC(C)=C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12-13,15-16,18H,4-7H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyQEYJGNKSTHKQTF-GZBFAFLISA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds5

About (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one

(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one (PubChem CID 162998068) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one
PubChem CID162998068
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one
SMILESC=C([C@@H](O)C(=O)CC(C)C)[C@@H]1CCC(C)=C[C@H]1O
InChIInChI=1S/C15H24O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12-13,15-16,18H,4-7H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyQEYJGNKSTHKQTF-GZBFAFLISA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.24
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 (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one?
The IUPAC name of (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one (CID 162998068) is (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one.
What is the SMILES notation for (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one?
The canonical SMILES for (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one is C=C([C@@H](O)C(=O)CC(C)C)[C@@H]1CCC(C)=C[C@H]1O.
What is the InChIKey of (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one?
The InChIKey is QEYJGNKSTHKQTF-GZBFAFLISA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12-13,15-16,18H,4-7H2,1-3H3/t12-,13+,15+/m0/s1.
What are the key properties of (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one?
(3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6-methylhept-1-en-4-one is sourced from PubChem (CID 162998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).