[(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate

C25H40N2O12 — CID 10626684

About [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate (PubChem CID 10626684) has the molecular formula C25H40N2O12 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate
• PubChem CID: 10626684
• Molecular Formula: C25H40N2O12
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.26
• IUPAC Name: [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]12CCC[C@H]([C@@H](CO)NC(=O)OC(C)(C)C)O2
• InChI: InChI=1S/C25H40N2O12/c1-13(29)26-22-21(36-16(4)32)20(35-15(3)31)19(12-34-14(2)30)38-25(22)10-8-9-18(37-25)17(11-28)27-23(33)39-24(5,6)7/h17-22,28H,8-12H2,1-7H3,(H,26,29)(H,27,33)/t17-,18-,19-,20+,21+,22-,25+/m1/s1
• InChIKey: YMMPSGZPWSKKTJ-KESMTXHFSA-N
• XLogP: 0.47
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
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 [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate (CID 10626684) is [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@]12CCC[C@H]([C@@H](CO)NC(=O)OC(C)(C)C)O2.

What is the InChIKey of [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate?

The InChIKey is YMMPSGZPWSKKTJ-KESMTXHFSA-N. The full InChI is InChI=1S/C25H40N2O12/c1-13(29)26-22-21(36-16(4)32)20(35-15(3)31)19(12-34-14(2)30)38-25(22)10-8-9-18(37-25)17(11-28)27-23(33)39-24(5,6)7/h17-22,28H,8-12H2,1-7H3,(H,26,29)(H,27,33)/t17-,18-,19-,20+,21+,22-,25+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate has a molecular weight of 560.60 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate is sourced from PubChem (CID 10626684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).