[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C35H42O22S2 — CID 162834295

About [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162834295) has the molecular formula C35H42O22S2 and a molecular weight of 878.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162834295
• Molecular Formula: C35H42O22S2
• Molecular Weight: 878.83 g/mol
• Exact Mass: 878.16
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](OC(=O)C5=CO[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]6C(COC(=O)SC)=C[C@H](O)[C@H]56)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
• InChI: InChI=1S/C35H42O22S2/c1-58-34(46)50-6-10-3-14(37)19-12(8-48-29(17(10)19)55-31-24(41)22(39)21(38)16(5-36)53-31)28(45)54-32-25(42)23(40)26(43)33(57-32)56-30-18-11(7-51-35(47)59-2)4-15-20(18)13(9-49-30)27(44)52-15/h3-4,8-9,14-26,29-33,36-43H,5-7H2,1-2H3/t14-,15-,16+,17+,18+,19-,20-,21+,22-,23-,24+,25-,26+,29-,30-,31+,32-,33+/m0/s1
• InChIKey: KYHXJQWNVZRBGB-FDUSYCNASA-N
• XLogP: -2.76
• TPSA: 322.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.83
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162834295) is [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](OC(=O)C5=CO[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]6C(COC(=O)SC)=C[C@H](O)[C@H]56)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is KYHXJQWNVZRBGB-FDUSYCNASA-N. The full InChI is InChI=1S/C35H42O22S2/c1-58-34(46)50-6-10-3-14(37)19-12(8-48-29(17(10)19)55-31-24(41)22(39)21(38)16(5-36)53-31)28(45)54-32-25(42)23(40)26(43)33(57-32)56-30-18-11(7-51-35(47)59-2)4-15-20(18)13(9-49-30)27(44)52-15/h3-4,8-9,14-26,29-33,36-43H,5-7H2,1-2H3/t14-,15-,16+,17+,18+,19-,20-,21+,22-,23-,24+,25-,26+,29-,30-,31+,32-,33+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 878.83 g/mol, XLogP of -2.76, 11 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162834295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).