benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate

C26H43NO10Si — CID 58520886

IUPACbenzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate
SMILESC[C@H]1[C@@H](O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H43NO10Si/c1-15-19(29)20(30)17(12-27-25(32)33-14-16-10-8-7-9-11-16)35-24(15)36-21-18(13-28)34-23(31)22(21)37-38(5,6)26(2,3)4/h7-11,15,17-24,28-31H,12-14H2,1-6H3,(H,27,32)/t15-,17+,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyQVXDGPQZBXBPQP-JUIGKAEISA-N
MW557.71 g/mol
LogP1.48
Rot. Bonds9

About benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate

benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate (PubChem CID 58520886) has the molecular formula C26H43NO10Si and a molecular weight of 557.71 g/mol. Its IUPAC name is benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate
PubChem CID58520886
Molecular FormulaC26H43NO10Si
Molecular Weight557.71 g/mol
Exact Mass557.27
IUPAC Namebenzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate
SMILESC[C@H]1[C@@H](O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H43NO10Si/c1-15-19(29)20(30)17(12-27-25(32)33-14-16-10-8-7-9-11-16)35-24(15)36-21-18(13-28)34-23(31)22(21)37-38(5,6)26(2,3)4/h7-11,15,17-24,28-31H,12-14H2,1-6H3,(H,27,32)/t15-,17+,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyQVXDGPQZBXBPQP-JUIGKAEISA-N
XLogP1.48
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate (CID 58520886) is benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate is C[C@H]1[C@@H](O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate?
The InChIKey is QVXDGPQZBXBPQP-JUIGKAEISA-N. The full InChI is InChI=1S/C26H43NO10Si/c1-15-19(29)20(30)17(12-27-25(32)33-14-16-10-8-7-9-11-16)35-24(15)36-21-18(13-28)34-23(31)22(21)37-38(5,6)26(2,3)4/h7-11,15,17-24,28-31H,12-14H2,1-6H3,(H,27,32)/t15-,17+,18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate?
benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate has a molecular weight of 557.71 g/mol, XLogP of 1.48, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxy-5-methyloxan-2-yl]methyl]carbamate is sourced from PubChem (CID 58520886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).