(3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C12H22O11 — CID 134834579

About (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 134834579) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 134834579
• Molecular Formula: C12H22O11
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.12
• IUPAC Name: (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OCC1O[C@@H](O[C@H]2C(O)C(O)C(O)O[C@H]2CO)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4-,5+,6?,7?,8?,9?,10+,11?,12-/m0/s1
• InChIKey: GUBGYTABKSRVRQ-SJBKQCOSSA-N
• XLogP: -5.40
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	342.30
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 134834579) is (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OCC1O[C@@H](O[C@H]2C(O)C(O)C(O)O[C@H]2CO)C(O)C(O)[C@@H]1O.

What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is GUBGYTABKSRVRQ-SJBKQCOSSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4-,5+,6?,7?,8?,9?,10+,11?,12-/m0/s1.

What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 342.30 g/mol, XLogP of -5.40, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 134834579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).