methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate

C45H46ClNO8 — CID 67288462

About methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate

methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate (PubChem CID 67288462) has the molecular formula C45H46ClNO8 and a molecular weight of 764.32 g/mol. Its IUPAC name is methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
• PubChem CID: 67288462
• Molecular Formula: C45H46ClNO8
• Molecular Weight: 764.32 g/mol
• Exact Mass: 763.29
• IUPAC Name: methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
• InChI: InChI=1S/C45H46ClNO8/c1-50-41(49)26-47-40(48)25-37-24-36(22-23-38(37)46)42-44(53-29-34-18-10-4-11-19-34)45(54-30-35-20-12-5-13-21-35)43(52-28-33-16-8-3-9-17-33)39(55-42)31-51-27-32-14-6-2-7-15-32/h2-24,39,42-45H,25-31H2,1H3,(H,47,48)/t39-,42+,43-,44?,45+/m1/s1
• InChIKey: NHVBANVONMEGRF-SOZLBATNSA-N
• XLogP: 7.58
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.32
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate (CID 67288462) is methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl.

What is the InChIKey of methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?

The InChIKey is NHVBANVONMEGRF-SOZLBATNSA-N. The full InChI is InChI=1S/C45H46ClNO8/c1-50-41(49)26-47-40(48)25-37-24-36(22-23-38(37)46)42-44(53-29-34-18-10-4-11-19-34)45(54-30-35-20-12-5-13-21-35)43(52-28-33-16-8-3-9-17-33)39(55-42)31-51-27-32-14-6-2-7-15-32/h2-24,39,42-45H,25-31H2,1H3,(H,47,48)/t39-,42+,43-,44?,45+/m1/s1.

What are the key properties of methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?

methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate has a molecular weight of 764.32 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 67288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).