(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol

C31H37NO6 — CID 134972297

IUPAC(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C31H37NO6/c33-28(24-34-21-25-12-4-1-5-13-25)31(37-23-27-16-8-3-9-17-27)29(36-22-26-14-6-2-7-15-26)20-32-38-30-18-10-11-19-35-30/h1-9,12-17,20,28-31,33H,10-11,18-19,21-24H2/t28-,29+,30?,31+/m0/s1
InChIKeyGYUNVHOZJIWIIQ-HBAHIDOBSA-N
MW519.64 g/mol
LogP5.26
Rot. Bonds15

About (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol

(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol (PubChem CID 134972297) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol
PubChem CID134972297
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Name(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C31H37NO6/c33-28(24-34-21-25-12-4-1-5-13-25)31(37-23-27-16-8-3-9-17-27)29(36-22-26-14-6-2-7-15-26)20-32-38-30-18-10-11-19-35-30/h1-9,12-17,20,28-31,33H,10-11,18-19,21-24H2/t28-,29+,30?,31+/m0/s1
InChIKeyGYUNVHOZJIWIIQ-HBAHIDOBSA-N
XLogP5.26
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol (CID 134972297) is (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol is O[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=NOC1CCCCO1)OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is GYUNVHOZJIWIIQ-HBAHIDOBSA-N. The full InChI is InChI=1S/C31H37NO6/c33-28(24-34-21-25-12-4-1-5-13-25)31(37-23-27-16-8-3-9-17-27)29(36-22-26-14-6-2-7-15-26)20-32-38-30-18-10-11-19-35-30/h1-9,12-17,20,28-31,33H,10-11,18-19,21-24H2/t28-,29+,30?,31+/m0/s1.
What are the key properties of (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
(2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 519.64 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 134972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).