5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

C59H91O36+ — CID 162870456

About 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162870456) has the molecular formula C59H91O36+ and a molecular weight of 1376.34 g/mol. Its IUPAC name is 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162870456
• Molecular Formula: C59H91O36+
• Molecular Weight: 1376.34 g/mol
• Exact Mass: 1375.53
• IUPAC Name: 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3CC(O)C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C5CCC(O)CC5)OC4C3)OC(C(=O)O)C(O)C2O)OC(OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)C1O
• InChI: InChI=1S/C59H90O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h19-34,37-40,42-54,56-61,63-68,71-73,75-80H,2-17H2,1H3,(H,81,82)/p+1
• InChIKey: SPOZAFXZHRPEAJ-UHFFFAOYSA-O
• XLogP: -9.50
• TPSA: 573.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.34
LogP ≤ 5	-9.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 162870456) is 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3CC(O)C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C5CCC(O)CC5)OC4C3)OC(C(=O)O)C(O)C2O)OC(OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)C1O.

What is the InChIKey of 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is SPOZAFXZHRPEAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H90O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h19-34,37-40,42-54,56-61,63-68,71-73,75-80H,2-17H2,1H3,(H,81,82)/p+1.

What are the key properties of 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1376.34 g/mol, XLogP of -9.50, 19 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-acetyloxy-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162870456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).