(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one

C26H28O4 — CID 11729157

IUPAC(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H28O4/c1-21(27)26(30-19-24-15-9-4-10-16-24)25(29-18-23-13-7-3-8-14-23)20-28-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26-/m1/s1
InChIKeyHEOSCBUPOFMCLJ-CLJLJLNGSA-N
MW404.51 g/mol
LogP4.96
Rot. Bonds12

About (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one

(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one (PubChem CID 11729157) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one
PubChem CID11729157
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H28O4/c1-21(27)26(30-19-24-15-9-4-10-16-24)25(29-18-23-13-7-3-8-14-23)20-28-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26-/m1/s1
InChIKeyHEOSCBUPOFMCLJ-CLJLJLNGSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S)-5,6-bis(benzyloxy)cyclohex-2-enone
CID 11809004
(5R,6S)-6-(benzyloxy)-5-methoxycyclohex-2-enone
CID 15071517
(2S,3R)-2-(benzyloxy)-3-methoxycyclohexanone
CID 44413811
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
1,3-Bis(benzyloxy)propan-2-one
CID 11391582
1,3-Dimethyl 2-(benzyloxy)propanedioate
CID 14919765
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
3-(Benzyloxy)oxan-4-one
CID 67033737
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 10812251
(2S,3R)-2,3-bis(benzyloxy)cyclohexanone
CID 44413568

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one?
The IUPAC name of (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one (CID 11729157) is (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one.
What is the SMILES notation for (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one?
The canonical SMILES for (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one is CC(=O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one?
The InChIKey is HEOSCBUPOFMCLJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H28O4/c1-21(27)26(30-19-24-15-9-4-10-16-24)25(29-18-23-13-7-3-8-14-23)20-28-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26-/m1/s1.
What are the key properties of (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one?
(3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one has a molecular weight of 404.51 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4,5-tris(phenylmethoxy)pentan-2-one is sourced from PubChem (CID 11729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).