[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C32H39NO8S — CID 134972298

IUPAC[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C32H39NO8S/c1-42(34,35)41-30(25-36-22-26-13-5-2-6-14-26)32(39-24-28-17-9-4-10-18-28)29(38-23-27-15-7-3-8-16-27)21-33-40-31-19-11-12-20-37-31/h2-10,13-18,21,29-32H,11-12,19-20,22-25H2,1H3/t29-,30+,31?,32+/m1/s1
InChIKeyDHOLQVTXIQCAFV-VWEBZXMGSA-N
MW597.73 g/mol
LogP5.25
Rot. Bonds17

About [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 134972298) has the molecular formula C32H39NO8S and a molecular weight of 597.73 g/mol. Its IUPAC name is [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID134972298
Molecular FormulaC32H39NO8S
Molecular Weight597.73 g/mol
Exact Mass597.24
IUPAC Name[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C32H39NO8S/c1-42(34,35)41-30(25-36-22-26-13-5-2-6-14-26)32(39-24-28-17-9-4-10-18-28)29(38-23-27-15-7-3-8-16-27)21-33-40-31-19-11-12-20-37-31/h2-10,13-18,21,29-32H,11-12,19-20,22-25H2,1H3/t29-,30+,31?,32+/m1/s1
InChIKeyDHOLQVTXIQCAFV-VWEBZXMGSA-N
XLogP5.25
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 118108759
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 11228004
[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate
CID 134865333
(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 134871168
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 134877469
[(2S,4R,5R)-5-[(1R,2E)-1-[tert-butyl(diphenyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxyiminoethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 134877647
(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 134972297
[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 134972492
[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 135013955
[(5E)-5-methoxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 135014087
(Z)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135021150
(E)-3-[2,2-dimethyl-5-(tributylstannyloxymethyl)-1,3-dioxolan-4-yl]-N,2,3-tris(phenylmethoxy)propan-1-imine
CID 135041590

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 134972298) is [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is DHOLQVTXIQCAFV-VWEBZXMGSA-N. The full InChI is InChI=1S/C32H39NO8S/c1-42(34,35)41-30(25-36-22-26-13-5-2-6-14-26)32(39-24-28-17-9-4-10-18-28)29(38-23-27-15-7-3-8-16-27)21-33-40-31-19-11-12-20-37-31/h2-10,13-18,21,29-32H,11-12,19-20,22-25H2,1H3/t29-,30+,31?,32+/m1/s1.
What are the key properties of [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 597.73 g/mol, XLogP of 5.25, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 134972298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).