(2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

C27H47O16+ — CID 163167575

About (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163167575) has the molecular formula C27H47O16+ and a molecular weight of 627.66 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163167575
• Molecular Formula: C27H47O16+
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.29
• IUPAC Name: (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@H](OC2CC3C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C27H46O16/c1-8-18(32)21(35)23(37)26(39-8)42-16-6-11-14(40-25(16)9-2-12(30)19(33)13(31)3-9)4-10(29)5-15(11)41-27-24(38)22(36)20(34)17(7-28)43-27/h8-38H,2-7H2,1H3/p+1/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17-,18+,19?,20-,21?,22+,23-,24-,25?,26+,27-/m0/s1
• InChIKey: TUGRUWGKZYXTCY-IKPAXPAVSA-O
• XLogP: -5.68
• TPSA: 272.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163167575) is (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@H](OC2CC3C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is TUGRUWGKZYXTCY-IKPAXPAVSA-O. The full InChI is InChI=1S/C27H46O16/c1-8-18(32)21(35)23(37)26(39-8)42-16-6-11-14(40-25(16)9-2-12(30)19(33)13(31)3-9)4-10(29)5-15(11)41-27-24(38)22(36)20(34)17(7-28)43-27/h8-38H,2-7H2,1H3/p+1/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17-,18+,19?,20-,21?,22+,23-,24-,25?,26+,27-/m0/s1.

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

(2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 627.66 g/mol, XLogP of -5.68, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163167575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).