(2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H39O12+ — CID 162820009

About (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162820009) has the molecular formula C22H39O12+ and a molecular weight of 495.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162820009
• Molecular Formula: C22H39O12+
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.24
• IUPAC Name: (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC(O)C1O
• InChI: InChI=1S/C22H38O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h8-30H,2-7H2,1H3/p+1/t8?,9?,10?,11?,12?,13?,14?,15?,16-,17?,18-,19-,20-,21?,22-/m0/s1
• InChIKey: WCUFNWCMRUIEBY-ZTQOXYSYSA-O
• XLogP: -3.88
• TPSA: 202.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162820009) is (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC(O)C1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WCUFNWCMRUIEBY-ZTQOXYSYSA-O. The full InChI is InChI=1S/C22H38O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h8-30H,2-7H2,1H3/p+1/t8?,9?,10?,11?,12?,13?,14?,15?,16-,17?,18-,19-,20-,21?,22-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 495.54 g/mol, XLogP of -3.88, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-2-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162820009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).