(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid

C18H30O17 — CID 100995680

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 100995680) has the molecular formula C18H30O17 and a molecular weight of 518.42 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid
• PubChem CID: 100995680
• Molecular Formula: C18H30O17
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid
• SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H30O17/c19-1-4(20)7(22)8(23)5(21)2-32-17-13(28)10(25)9(24)6(34-17)3-33-18-14(29)11(26)12(27)15(35-18)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13+,14+,15-,17+,18+/m0/s1
• InChIKey: MZGHCTUHDBCEGG-AXMTYGJCSA-N
• XLogP: -7.64
• TPSA: 293.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 100995680) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid?

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

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid?

The InChIKey is MZGHCTUHDBCEGG-AXMTYGJCSA-N. The full InChI is InChI=1S/C18H30O17/c19-1-4(20)7(22)8(23)5(21)2-32-17-13(28)10(25)9(24)6(34-17)3-33-18-14(29)11(26)12(27)15(35-18)16(30)31/h1,4-15,17-18,20-29H,2-3H2,(H,30,31)/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13+,14+,15-,17+,18+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 518.42 g/mol, XLogP of -7.64, 11 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)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 100995680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).