N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

C31H39NO6Si — CID 139255575

IUPACN-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H39NO6Si/c1-22(33)32-27-29(35)28(34)26(38-30(27)36-20-23-14-8-5-9-15-23)21-37-39(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-30,34-35H,20-21H2,1-4H3,(H,32,33)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyXJNIEFIQULOLNK-XZTOTZIXSA-N
MW549.74 g/mol
LogP2.73
Rot. Bonds9

About N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 139255575) has the molecular formula C31H39NO6Si and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
PubChem CID139255575
Molecular FormulaC31H39NO6Si
Molecular Weight549.74 g/mol
Exact Mass549.25
IUPAC NameN-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H39NO6Si/c1-22(33)32-27-29(35)28(34)26(38-30(27)36-20-23-14-8-5-9-15-23)21-37-39(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-30,34-35H,20-21H2,1-4H3,(H,32,33)/t26-,27-,28-,29-,30-/m1/s1
InChIKeyXJNIEFIQULOLNK-XZTOTZIXSA-N
XLogP2.73
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
4-amino-N-((2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 45102042
4-amino-N-((2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 52941607
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
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (CID 139255575) is N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is XJNIEFIQULOLNK-XZTOTZIXSA-N. The full InChI is InChI=1S/C31H39NO6Si/c1-22(33)32-27-29(35)28(34)26(38-30(27)36-20-23-14-8-5-9-15-23)21-37-39(31(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-30,34-35H,20-21H2,1-4H3,(H,32,33)/t26-,27-,28-,29-,30-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 549.74 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 139255575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).