(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol

C21H26O3 — CID 138976247

IUPAC(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
SMILESOC[C@@H](/C=C/COCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c22-16-20(21(23)14-13-18-8-3-1-4-9-18)12-7-15-24-17-19-10-5-2-6-11-19/h1-12,20-23H,13-17H2/b12-7+/t20-,21+/m1/s1
InChIKeyZDEQSMSPDCASNH-GDZYHKTMSA-N
MW326.44 g/mol
LogP3.36
Rot. Bonds10

About (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol

(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol (PubChem CID 138976247) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
PubChem CID138976247
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
SMILESOC[C@@H](/C=C/COCc1ccccc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c22-16-20(21(23)14-13-18-8-3-1-4-9-18)12-7-15-24-17-19-10-5-2-6-11-19/h1-12,20-23H,13-17H2/b12-7+/t20-,21+/m1/s1
InChIKeyZDEQSMSPDCASNH-GDZYHKTMSA-N
XLogP3.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738
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(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
3-ethenyl-6-phenylhexane-1,4-diol
CID 10513125
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
3-phenylmethoxyprop-1-enylboronic acid
CID 71358172
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol?
The IUPAC name of (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol (CID 138976247) is (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol.
What is the SMILES notation for (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol?
The canonical SMILES for (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol is OC[C@@H](/C=C/COCc1ccccc1)[C@@H](O)CCc1ccccc1.
What is the InChIKey of (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol?
The InChIKey is ZDEQSMSPDCASNH-GDZYHKTMSA-N. The full InChI is InChI=1S/C21H26O3/c22-16-20(21(23)14-13-18-8-3-1-4-9-18)12-7-15-24-17-19-10-5-2-6-11-19/h1-12,20-23H,13-17H2/b12-7+/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol?
(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol has a molecular weight of 326.44 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol is sourced from PubChem (CID 138976247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).