(2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C31H40O15S — CID 11296911

About (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 11296911) has the molecular formula C31H40O15S and a molecular weight of 684.71 g/mol. Its IUPAC name is (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

• Compound Name: (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 11296911
• Molecular Formula: C31H40O15S
• Molecular Weight: 684.71 g/mol
• Exact Mass: 684.21
• IUPAC Name: (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H40O15S/c32-11-16-25(45-30-23(38)20(35)27-18(42-30)13-40-28(44-27)14-7-3-1-4-8-14)19(34)22(37)29(41-16)46-26-17(12-33)43-31(24(39)21(26)36)47-15-9-5-2-6-10-15/h1-10,16-39H,11-13H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: CGNYVOXGOXKZGK-GXMUHAOJSA-N
• XLogP: -2.01
• TPSA: 226.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The IUPAC name of (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 11296911) is (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

What is the SMILES notation for (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The canonical SMILES for (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is CGNYVOXGOXKZGK-GXMUHAOJSA-N. The full InChI is InChI=1S/C31H40O15S/c32-11-16-25(45-30-23(38)20(35)27-18(42-30)13-40-28(44-27)14-7-3-1-4-8-14)19(34)22(37)29(41-16)46-26-17(12-33)43-31(24(39)21(26)36)47-15-9-5-2-6-10-15/h1-10,16-39H,11-13H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1.

What are the key properties of (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 684.71 g/mol, XLogP of -2.01, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 11296911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).