phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate

C19H22O3 — CID 15401349

IUPACphenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
SMILESCC(C)(Cc1ccccc1)[C@@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C19H22O3/c1-19(2,14-15-9-5-3-6-10-15)17(20)13-18(21)22-16-11-7-4-8-12-16/h3-12,17,20H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyRFHXMLWQIAZQNS-KRWDZBQOSA-N
MW298.38 g/mol
LogP3.61
Rot. Bonds6

About phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate

phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate (PubChem CID 15401349) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Namephenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
PubChem CID15401349
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namephenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
SMILESCC(C)(Cc1ccccc1)[C@@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C19H22O3/c1-19(2,14-15-9-5-3-6-10-15)17(20)13-18(21)22-16-11-7-4-8-12-16/h3-12,17,20H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyRFHXMLWQIAZQNS-KRWDZBQOSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 4027551
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phenyl 3-hydroxybutanoate
CID 15128113
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
(2-methyl-1-phenylpropan-2-yl) phenyl carbonate
CID 71329533
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
phenyl 2-phenylacetate;zinc
CID 70522084

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate?
The IUPAC name of phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate (CID 15401349) is phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate.
What is the SMILES notation for phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate?
The canonical SMILES for phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate is CC(C)(Cc1ccccc1)[C@@H](O)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate?
The InChIKey is RFHXMLWQIAZQNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,14-15-9-5-3-6-10-15)17(20)13-18(21)22-16-11-7-4-8-12-16/h3-12,17,20H,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate?
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 15401349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).