(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol

C28H31NO6 — CID 10600695

IUPAC(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OCC1O
InChIInChI=1S/C28H31NO6/c1-31-29-17-25(32-18-21-11-5-2-6-12-21)27(33-19-22-13-7-3-8-14-22)26-24(30)20-34-28(35-26)23-15-9-4-10-16-23/h2-17,24-28,30H,18-20H2,1H3/b29-17+/t24?,25-,26+,27+,28+/m0/s1
InChIKeyZGEHQCGWKPCSBI-QQQNVOSISA-N
MW477.56 g/mol
LogP4.26
Rot. Bonds11

About (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol

(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 10600695) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID10600695
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OCC1O
InChIInChI=1S/C28H31NO6/c1-31-29-17-25(32-18-21-11-5-2-6-12-21)27(33-19-22-13-7-3-8-14-22)26-24(30)20-34-28(35-26)23-15-9-4-10-16-23/h2-17,24-28,30H,18-20H2,1H3/b29-17+/t24?,25-,26+,27+,28+/m0/s1
InChIKeyZGEHQCGWKPCSBI-QQQNVOSISA-N
XLogP4.26
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.26
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 (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol (CID 10600695) is (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol is CO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OCC1O.
What is the InChIKey of (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is ZGEHQCGWKPCSBI-QQQNVOSISA-N. The full InChI is InChI=1S/C28H31NO6/c1-31-29-17-25(32-18-21-11-5-2-6-12-21)27(33-19-22-13-7-3-8-14-22)26-24(30)20-34-28(35-26)23-15-9-4-10-16-23/h2-17,24-28,30H,18-20H2,1H3/b29-17+/t24?,25-,26+,27+,28+/m0/s1.
What are the key properties of (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol?
(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 477.56 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 10600695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).