[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

C31H35NO7 — CID 561002

IUPAC[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)NC1C(OC(C)=O)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H35NO7/c1-22(33)32-28-30(37-20-26-16-10-5-11-17-26)29(36-19-25-14-8-4-9-15-25)27(39-31(28)38-23(2)34)21-35-18-24-12-6-3-7-13-24/h3-17,27-31H,18-21H2,1-2H3,(H,32,33)
InChIKeyHXHSPLCAVIZJMH-UHFFFAOYSA-N
MW533.62 g/mol
LogP4.17
Rot. Bonds12

About [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (PubChem CID 561002) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
PubChem CID561002
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)NC1C(OC(C)=O)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H35NO7/c1-22(33)32-28-30(37-20-26-16-10-5-11-17-26)29(36-19-25-14-8-4-9-15-25)27(39-31(28)38-23(2)34)21-35-18-24-12-6-3-7-13-24/h3-17,27-31H,18-21H2,1-2H3,(H,32,33)
InChIKeyHXHSPLCAVIZJMH-UHFFFAOYSA-N
XLogP4.17
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The IUPAC name of [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (CID 561002) is [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is CC(=O)NC1C(OC(C)=O)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The InChIKey is HXHSPLCAVIZJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO7/c1-22(33)32-28-30(37-20-26-16-10-5-11-17-26)29(36-19-25-14-8-4-9-15-25)27(39-31(28)38-23(2)34)21-35-18-24-12-6-3-7-13-24/h3-17,27-31H,18-21H2,1-2H3,(H,32,33).
What are the key properties of [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate has a molecular weight of 533.62 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 561002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).