dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate

C31H45NO18 — CID 177406192

About dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate

dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate (PubChem CID 177406192) has the molecular formula C31H45NO18 and a molecular weight of 719.69 g/mol. Its IUPAC name is dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate
• PubChem CID: 177406192
• Molecular Formula: C31H45NO18
• Molecular Weight: 719.69 g/mol
• Exact Mass: 719.26
• IUPAC Name: dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate
• SMILES: COC(=O)[C@]1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)C1C(C(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C31H45NO18/c1-13(2)44-28(39)22(29(40)45-14(3)4)23-26(48-19(9)37)24(32-15(5)33)27(50-31(23,30(41)42-11)49-20(10)38)25(47-18(8)36)21(46-17(7)35)12-43-16(6)34/h13-14,21-27H,12H2,1-11H3,(H,32,33)/t21-,23?,24-,25-,26+,27-,31-/m1/s1
• InChIKey: VZAROPJVDWWRPK-PTUQNPHFSA-N
• XLogP: -0.18
• TPSA: 248.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.69
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate?

The IUPAC name of dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate (CID 177406192) is dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate.

What is the SMILES notation for dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate?

The canonical SMILES for dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate is COC(=O)[C@]1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)C1C(C(=O)OC(C)C)C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate?

The InChIKey is VZAROPJVDWWRPK-PTUQNPHFSA-N. The full InChI is InChI=1S/C31H45NO18/c1-13(2)44-28(39)22(29(40)45-14(3)4)23-26(48-19(9)37)24(32-15(5)33)27(50-31(23,30(41)42-11)49-20(10)38)25(47-18(8)36)21(46-17(7)35)12-43-16(6)34/h13-14,21-27H,12H2,1-11H3,(H,32,33)/t21-,23?,24-,25-,26+,27-,31-/m1/s1.

What are the key properties of dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate?

dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate has a molecular weight of 719.69 g/mol, XLogP of -0.18, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate is sourced from PubChem (CID 177406192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).