2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C29H33NO7 — CID 74335166

IUPAC2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1C[N+](=O)[O-]
InChIInChI=1S/C29H33NO7/c1-33-29-25(17-30(31)32)27(35-19-23-13-7-3-8-14-23)28(36-20-24-15-9-4-10-16-24)26(37-29)21-34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3
InChIKeyXVBOVJAMIDNSAF-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.64
Rot. Bonds13

About 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 74335166) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID74335166
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1C[N+](=O)[O-]
InChIInChI=1S/C29H33NO7/c1-33-29-25(17-30(31)32)27(35-19-23-13-7-3-8-14-23)28(36-20-24-15-9-4-10-16-24)26(37-29)21-34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3
InChIKeyXVBOVJAMIDNSAF-UHFFFAOYSA-N
XLogP4.64
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-(nitromethyl)-4,5-bis(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 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 74335166) is 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1C[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is XVBOVJAMIDNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-33-29-25(17-30(31)32)27(35-19-23-13-7-3-8-14-23)28(36-20-24-15-9-4-10-16-24)26(37-29)21-34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3.
What are the key properties of 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 507.58 g/mol, XLogP of 4.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 74335166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).