methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate

C25H32O16 — CID 14191136

About methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate

methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate (PubChem CID 14191136) has the molecular formula C25H32O16 and a molecular weight of 588.52 g/mol. Its IUPAC name is methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
• PubChem CID: 14191136
• Molecular Formula: C25H32O16
• Molecular Weight: 588.52 g/mol
• Exact Mass: 588.17
• IUPAC Name: methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O
• InChI: InChI=1S/C25H32O16/c1-9(26)33-8-15-18(35-10(2)27)20(36-11(3)28)21(37-12(4)29)25(38-15)41-24-17-13(14(7-34-24)22(30)32-5)6-16-39-19(17)23(31)40-16/h7,13,15-21,23-25,31H,6,8H2,1-5H3/t13-,15-,16+,17+,18-,19+,20+,21-,23-,24+,25+/m1/s1
• InChIKey: IFRFYIQBZQTZTR-WRARREHFSA-N
• XLogP: -0.80
• TPSA: 197.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate?

The IUPAC name of methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate (CID 14191136) is methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate.

What is the SMILES notation for methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate?

The canonical SMILES for methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O.

What is the InChIKey of methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate?

The InChIKey is IFRFYIQBZQTZTR-WRARREHFSA-N. The full InChI is InChI=1S/C25H32O16/c1-9(26)33-8-15-18(35-10(2)27)20(36-11(3)28)21(37-12(4)29)25(38-15)41-24-17-13(14(7-34-24)22(30)32-5)6-16-39-19(17)23(31)40-16/h7,13,15-21,23-25,31H,6,8H2,1-5H3/t13-,15-,16+,17+,18-,19+,20+,21-,23-,24+,25+/m1/s1.

What are the key properties of methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate?

methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate has a molecular weight of 588.52 g/mol, XLogP of -0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate is sourced from PubChem (CID 14191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).