(3S,4S)-4-hydroxy-3-phenylheptan-2-one

C13H18O2 — CID 95004321

IUPAC(3S,4S)-4-hydroxy-3-phenylheptan-2-one
SMILESCCC[C@H](O)[C@@H](C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-12(15)13(10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7H2,1-2H3/t12-,13-/m0/s1
InChIKeyJBEVNDGNWBHLDQ-STQMWFEESA-N
MW206.29 g/mol
LogP2.52
Rot. Bonds5

About (3S,4S)-4-hydroxy-3-phenylheptan-2-one

(3S,4S)-4-hydroxy-3-phenylheptan-2-one (PubChem CID 95004321) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-phenylheptan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-phenylheptan-2-one
PubChem CID95004321
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(3S,4S)-4-hydroxy-3-phenylheptan-2-one
SMILESCCC[C@H](O)[C@@H](C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-7-12(15)13(10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7H2,1-2H3/t12-,13-/m0/s1
InChIKeyJBEVNDGNWBHLDQ-STQMWFEESA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-phenyloctanamide
CID 70389819
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
3-ethyl-2-phenylhexanoic acid
CID 143465377
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
4-ethenyl-3-phenyldodecan-2-one
CID 102429181
(1S)-1-phenylpentan-1-ol
CID 6992754
(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol
CID 101411892
1-phenyl-2-propylpentan-1-ol
CID 82987900
3-phenylhexane-1,2-diol
CID 139772655
(2R)-2-phenylheptan-3-ol
CID 91322845
[(1S)-1-phenylpentyl] acetate
CID 12651064
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-phenylheptan-2-one?
The IUPAC name of (3S,4S)-4-hydroxy-3-phenylheptan-2-one (CID 95004321) is (3S,4S)-4-hydroxy-3-phenylheptan-2-one.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-phenylheptan-2-one?
The canonical SMILES for (3S,4S)-4-hydroxy-3-phenylheptan-2-one is CCC[C@H](O)[C@@H](C(C)=O)c1ccccc1.
What is the InChIKey of (3S,4S)-4-hydroxy-3-phenylheptan-2-one?
The InChIKey is JBEVNDGNWBHLDQ-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O2/c1-3-7-12(15)13(10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-phenylheptan-2-one?
(3S,4S)-4-hydroxy-3-phenylheptan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-phenylheptan-2-one is sourced from PubChem (CID 95004321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).