[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate

C25H34N2O11 — CID 167207931

About [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate

[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate (PubChem CID 167207931) has the molecular formula C25H34N2O11 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 167207931
• Molecular Formula: C25H34N2O11
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.22
• IUPAC Name: [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCNC(=O)OCc2ccccc2)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H34N2O11/c1-15(28)27-21-23(37-18(4)31)22(36-17(3)30)20(14-34-16(2)29)38-24(21)33-12-8-11-26-25(32)35-13-19-9-6-5-7-10-19/h5-7,9-10,20-24H,8,11-14H2,1-4H3,(H,26,32)(H,27,28)/t20?,21-,22+,23-,24-/m1/s1
• InChIKey: XQLPBTZUOOALMQ-VIUFCWKLSA-N
• XLogP: 0.98
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate (CID 167207931) is [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCCNC(=O)OCc2ccccc2)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?

The InChIKey is XQLPBTZUOOALMQ-VIUFCWKLSA-N. The full InChI is InChI=1S/C25H34N2O11/c1-15(28)27-21-23(37-18(4)31)22(36-17(3)30)20(14-34-16(2)29)38-24(21)33-12-8-11-26-25(32)35-13-19-9-6-5-7-10-19/h5-7,9-10,20-24H,8,11-14H2,1-4H3,(H,26,32)(H,27,28)/t20?,21-,22+,23-,24-/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?

[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 538.55 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167207931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).