[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C31H51O18+ — CID 162901706

About [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162901706) has the molecular formula C31H51O18+ and a molecular weight of 711.73 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162901706
• Molecular Formula: C31H51O18+
• Molecular Weight: 711.73 g/mol
• Exact Mass: 711.31
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC2CC(O)CC3[OH+]C(C4CCC(O)C(O)C4)C(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]4O)CC23)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H50O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h13-31,34-42H,3-10H2,1-2H3/p+1/t13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1
• InChIKey: KPVMCGHRBQKFPL-YOEPJZNWSA-O
• XLogP: -4.54
• TPSA: 284.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.73
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162901706) is [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC2CC(O)CC3[OH+]C(C4CCC(O)C(O)C4)C(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]4O)CC23)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is KPVMCGHRBQKFPL-YOEPJZNWSA-O. The full InChI is InChI=1S/C31H50O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h13-31,34-42H,3-10H2,1-2H3/p+1/t13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 711.73 g/mol, XLogP of -4.54, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162901706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).