(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol

C17H20O3 — CID 135050581

IUPAC(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
SMILESC[C@H](O)[C@H](O)[C@@H](C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H20O3/c1-12(17(19)13(2)18)14-7-6-10-16(11-14)20-15-8-4-3-5-9-15/h3-13,17-19H,1-2H3/t12-,13-,17+/m0/s1
InChIKeyINEGOSAZKUKHRE-GDZNZVCISA-N
MW272.34 g/mol
LogP3.32
Rot. Bonds5

About (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol

(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol (PubChem CID 135050581) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
PubChem CID135050581
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
SMILESC[C@H](O)[C@H](O)[C@@H](C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H20O3/c1-12(17(19)13(2)18)14-7-6-10-16(11-14)20-15-8-4-3-5-9-15/h3-13,17-19H,1-2H3/t12-,13-,17+/m0/s1
InChIKeyINEGOSAZKUKHRE-GDZNZVCISA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenoxyphenyl)ethanol
CID 12882419
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
(1R,2R)-1-fluoro-1-(4-phenoxyphenyl)propan-2-ol
CID 122372141
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
4-[1-[4-[3-(1-phenylpropyl)phenoxy]phenyl]propyl]phenol
CID 143290824

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol (CID 135050581) is (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol is C[C@H](O)[C@H](O)[C@@H](C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol?
The InChIKey is INEGOSAZKUKHRE-GDZNZVCISA-N. The full InChI is InChI=1S/C17H20O3/c1-12(17(19)13(2)18)14-7-6-10-16(11-14)20-15-8-4-3-5-9-15/h3-13,17-19H,1-2H3/t12-,13-,17+/m0/s1.
What are the key properties of (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol?
(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol has a molecular weight of 272.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol is sourced from PubChem (CID 135050581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).