(2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

C18H30O17 — CID 91845546

About (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (PubChem CID 91845546) has the molecular formula C18H30O17 and a molecular weight of 518.42 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 91845546
• Molecular Formula: C18H30O17
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C18H30O17/c19-1-3-5(21)7(23)9(25)17(31-3)34-12-11(27)13(15(28)29)33-16(30)14(12)35-18-10(26)8(24)6(22)4(2-20)32-18/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,16-,17+,18+/m1/s1
• InChIKey: KCVQLXIAIUYEBC-YRRIWQRRSA-N
• XLogP: -7.48
• TPSA: 285.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (CID 91845546) is (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is KCVQLXIAIUYEBC-YRRIWQRRSA-N. The full InChI is InChI=1S/C18H30O17/c19-1-3-5(21)7(23)9(25)17(31-3)34-12-11(27)13(15(28)29)33-16(30)14(12)35-18-10(26)8(24)6(22)4(2-20)32-18/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,16-,17+,18+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 518.42 g/mol, XLogP of -7.48, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91845546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).