3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C24H39O15+ — CID 163076988

About 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163076988) has the molecular formula C24H39O15+ and a molecular weight of 567.56 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163076988
• Molecular Formula: C24H39O15+
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H38O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h8-16,19-28,32-35H,1-7H2,(H,29,30)/p+1/t8?,9?,10?,11?,12?,13?,14?,15?,16-,19?,20-,21+,22-,23?,24-/m1/s1
• InChIKey: TWGFUSIAVIONFL-YJOVQJETSA-O
• XLogP: -4.51
• TPSA: 256.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163076988) is 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is TWGFUSIAVIONFL-YJOVQJETSA-O. The full InChI is InChI=1S/C24H38O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h8-16,19-28,32-35H,1-7H2,(H,29,30)/p+1/t8?,9?,10?,11?,12?,13?,14?,15?,16-,19?,20-,21+,22-,23?,24-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 567.56 g/mol, XLogP of -4.51, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).