tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate

C49H57NO9S — CID 102245676

About tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate

tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate (PubChem CID 102245676) has the molecular formula C49H57NO9S and a molecular weight of 836.06 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
• PubChem CID: 102245676
• Molecular Formula: C49H57NO9S
• Molecular Weight: 836.06 g/mol
• Exact Mass: 835.38
• IUPAC Name: tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)C(CC[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C49H57NO9S/c1-36-25-27-41(28-26-36)60(52,53)44(50-48(51)59-49(2,3)4)30-29-42-45(55-32-38-19-11-6-12-20-38)47(57-34-40-23-15-8-16-24-40)46(56-33-39-21-13-7-14-22-39)43(58-42)35-54-31-37-17-9-5-10-18-37/h5-28,42-47H,29-35H2,1-4H3,(H,50,51)/t42-,43-,44?,45-,46-,47-/m1/s1
• InChIKey: HUTAMYQDTQSDKY-WLYXXVKVSA-N
• XLogP: 9.14
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.06
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate (CID 102245676) is tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate is Cc1ccc(S(=O)(=O)C(CC[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate?

The InChIKey is HUTAMYQDTQSDKY-WLYXXVKVSA-N. The full InChI is InChI=1S/C49H57NO9S/c1-36-25-27-41(28-26-36)60(52,53)44(50-48(51)59-49(2,3)4)30-29-42-45(55-32-38-19-11-6-12-20-38)47(57-34-40-23-15-8-16-24-40)46(56-33-39-21-13-7-14-22-39)43(58-42)35-54-31-37-17-9-5-10-18-37/h5-28,42-47H,29-35H2,1-4H3,(H,50,51)/t42-,43-,44?,45-,46-,47-/m1/s1.

What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate?

tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate has a molecular weight of 836.06 g/mol, XLogP of 9.14, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate is sourced from PubChem (CID 102245676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).