(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one

C35H36O6 — CID 102478567

IUPAC(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C35H36O6/c36-31(25-37-21-27-13-5-1-6-14-27)33(39-22-28-15-7-2-8-16-28)35(41-24-30-19-11-4-12-20-30)34(32-26-38-32)40-23-29-17-9-3-10-18-29/h1-20,32-35H,21-26H2/t32-,33+,34-,35-/m0/s1
InChIKeyHMZBMUFQHMGBFF-SNSGHMKVSA-N
MW552.67 g/mol
LogP5.93
Rot. Bonds17

About (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one

(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one (PubChem CID 102478567) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
PubChem CID102478567
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C35H36O6/c36-31(25-37-21-27-13-5-1-6-14-27)33(39-22-28-15-7-2-8-16-28)35(41-24-30-19-11-4-12-20-30)34(32-26-38-32)40-23-29-17-9-3-10-18-29/h1-20,32-35H,21-26H2/t32-,33+,34-,35-/m0/s1
InChIKeyHMZBMUFQHMGBFF-SNSGHMKVSA-N
XLogP5.93
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
CID 11250911
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(2S,3R,4R)-4-[(2S)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)-N-tritylbutan-1-amine
CID 11767578
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
N-[1-cyclohexyl-2-(oxiran-2-yl)-2-phenylmethoxyethyl]formamide
CID 57287891
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
CID 10102576
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one?
The IUPAC name of (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one (CID 102478567) is (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one is O=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1CO1.
What is the InChIKey of (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one?
The InChIKey is HMZBMUFQHMGBFF-SNSGHMKVSA-N. The full InChI is InChI=1S/C35H36O6/c36-31(25-37-21-27-13-5-1-6-14-27)33(39-22-28-15-7-2-8-16-28)35(41-24-30-19-11-4-12-20-30)34(32-26-38-32)40-23-29-17-9-3-10-18-29/h1-20,32-35H,21-26H2/t32-,33+,34-,35-/m0/s1.
What are the key properties of (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one?
(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one has a molecular weight of 552.67 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one is sourced from PubChem (CID 102478567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).