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

C20H28O11 — CID 14427003

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

(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 14427003) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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: (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 14427003
• Molecular Formula: C20H28O11
• Molecular Weight: 444.43 g/mol
• Exact Mass: 444.16
• IUPAC Name: (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H28O11/c1-26-19-14(24)12(22)16(10(7-21)28-19)31-20-15(25)13(23)17-11(29-20)8-27-18(30-17)9-5-3-2-4-6-9/h2-6,10-25H,7-8H2,1H3/t10-,11-,12-,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1
• InChIKey: GTNTZHZBKDWTBH-NYOUCEBBSA-N
• XLogP: -1.98
• TPSA: 156.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.43
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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 (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 14427003) is (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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 (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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 (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is GTNTZHZBKDWTBH-NYOUCEBBSA-N. The full InChI is InChI=1S/C20H28O11/c1-26-19-14(24)12(22)16(10(7-21)28-19)31-20-15(25)13(23)17-11(29-20)8-27-18(30-17)9-5-3-2-4-6-9/h2-6,10-25H,7-8H2,1H3/t10-,11-,12-,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1.

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

(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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 444.43 g/mol, XLogP of -1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-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 14427003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).