3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C30H49O19+ — CID 163092377

About 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163092377) has the molecular formula C30H49O19+ and a molecular weight of 713.70 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163092377
• Molecular Formula: C30H49O19+
• Molecular Weight: 713.70 g/mol
• Exact Mass: 713.29
• IUPAC Name: 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C30H48O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h10-19,22-35,39-43H,1-9H2,(H,36,37)/p+1/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m1/s1
• InChIKey: BZAGFJFKXLZAJC-OOCHYZASSA-O
• XLogP: -5.66
• TPSA: 315.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163092377) is 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is BZAGFJFKXLZAJC-OOCHYZASSA-O. The full InChI is InChI=1S/C30H48O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h10-19,22-35,39-43H,1-9H2,(H,36,37)/p+1/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m1/s1.

What are the key properties of 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 713.70 g/mol, XLogP of -5.66, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4S,5R,6R)-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-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163092377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).