(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C35H35NO5 — CID 10918651

IUPAC(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[C-]#[N+][C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35NO5/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyJGNABDHPVLQKFE-CKQPALCZSA-N
MW549.67 g/mol
LogP6.60
Rot. Bonds13

About (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10918651) has the molecular formula C35H35NO5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10918651
Molecular FormulaC35H35NO5
Molecular Weight549.67 g/mol
Exact Mass549.25
IUPAC Name(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILES[C-]#[N+][C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35NO5/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyJGNABDHPVLQKFE-CKQPALCZSA-N
XLogP6.60
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10918651) is (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is [C-]#[N+][C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is JGNABDHPVLQKFE-CKQPALCZSA-N. The full InChI is InChI=1S/C35H35NO5/c1-36-35-34(40-25-30-20-12-5-13-21-30)33(39-24-29-18-10-4-11-19-29)32(38-23-28-16-8-3-9-17-28)31(41-35)26-37-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 549.67 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).