benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate

C31H37NO12 — CID 14505088

About benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate

benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate (PubChem CID 14505088) has the molecular formula C31H37NO12 and a molecular weight of 615.63 g/mol. Its IUPAC name is benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate
• PubChem CID: 14505088
• Molecular Formula: C31H37NO12
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.23
• IUPAC Name: benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate
• SMILES: CO[C@@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C31H37NO12/c1-18(33)32-26-24(41-20(3)35)16-31(39-5,44-29(26)27(37)25(42-21(4)36)17-40-19(2)34)30(38)43-28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,24-29,37H,16-17H2,1-5H3,(H,32,33)/t24-,25+,26+,27+,29+,31-/m0/s1
• InChIKey: SIZWGESZIASIJQ-WMRGKUEMSA-N
• XLogP: 1.74
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate?

The IUPAC name of benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate (CID 14505088) is benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate is CO[C@@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate?

The InChIKey is SIZWGESZIASIJQ-WMRGKUEMSA-N. The full InChI is InChI=1S/C31H37NO12/c1-18(33)32-26-24(41-20(3)35)16-31(39-5,44-29(26)27(37)25(42-21(4)36)17-40-19(2)34)30(38)43-28(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,24-29,37H,16-17H2,1-5H3,(H,32,33)/t24-,25+,26+,27+,29+,31-/m0/s1.

What are the key properties of benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate?

benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 615.63 g/mol, XLogP of 1.74, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 14505088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).