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

C30H35NO8S — CID 14260500

IUPAC[5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COCc2ccccc2)C(OS(C)(=O)=O)C1OCc1ccccc1
InChIInChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)
InChIKeyYHXDISDDUOXCMY-UHFFFAOYSA-N
MW569.68 g/mol
LogP3.58
Rot. Bonds13

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

[5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (PubChem CID 14260500) has the molecular formula C30H35NO8S and a molecular weight of 569.68 g/mol. Its IUPAC name is [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
PubChem CID14260500
Molecular FormulaC30H35NO8S
Molecular Weight569.68 g/mol
Exact Mass569.21
IUPAC Name[5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COCc2ccccc2)C(OS(C)(=O)=O)C1OCc1ccccc1
InChIInChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)
InChIKeyYHXDISDDUOXCMY-UHFFFAOYSA-N
XLogP3.58
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664091
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The IUPAC name of [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (CID 14260500) is [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.
What is the SMILES notation for [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The canonical SMILES for [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is CC(=O)NC1C(OCc2ccccc2)OC(COCc2ccccc2)C(OS(C)(=O)=O)C1OCc1ccccc1.
What is the InChIKey of [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The InChIKey is YHXDISDDUOXCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32).
What are the key properties of [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
[5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate has a molecular weight of 569.68 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is sourced from PubChem (CID 14260500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).