(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one

C15H22O3 — CID 102255359

IUPAC(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
SMILESCC(=O)C[C@H](O)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C15H22O3/c1-11(2)15(14(17)9-12(3)16)18-10-13-7-5-4-6-8-13/h4-8,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyBJPDMWVXLFJNFK-LSDHHAIUSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds7

About (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one

(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one (PubChem CID 102255359) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
PubChem CID102255359
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
SMILESCC(=O)C[C@H](O)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C15H22O3/c1-11(2)15(14(17)9-12(3)16)18-10-13-7-5-4-6-8-13/h4-8,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyBJPDMWVXLFJNFK-LSDHHAIUSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one?
The IUPAC name of (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one (CID 102255359) is (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one?
The canonical SMILES for (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one is CC(=O)C[C@H](O)[C@H](OCc1ccccc1)C(C)C.
What is the InChIKey of (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one?
The InChIKey is BJPDMWVXLFJNFK-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)15(14(17)9-12(3)16)18-10-13-7-5-4-6-8-13/h4-8,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one?
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one is sourced from PubChem (CID 102255359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).