(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H24O3 — CID 162870578

IUPAC(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@@H]([C@H](C)CC/C=C(\C)CO)C[C@@H]1O
InChIInChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1
InChIKeyYORRHCZTHOSEJZ-FVWHFSBDSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds5

About (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 162870578) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID162870578
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@@H]([C@H](C)CC/C=C(\C)CO)C[C@@H]1O
InChIInChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1
InChIKeyYORRHCZTHOSEJZ-FVWHFSBDSA-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 (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 162870578) is (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is CC1=CC(=O)[C@@H]([C@H](C)CC/C=C(\C)CO)C[C@@H]1O.
What is the InChIKey of (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is YORRHCZTHOSEJZ-FVWHFSBDSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1.
What are the key properties of (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-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 (4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162870578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).