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

C16H30O13 — CID 138394257

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

(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 138394257) has the molecular formula C16H30O13 and a molecular weight of 430.40 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 138394257
• Molecular Formula: C16H30O13
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.17
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OCCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COCCO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H30O13/c17-1-3-25-5-7-9(19)10(20)13(23)16(28-7)29-14-8(6-26-4-2-18)27-15(24)12(22)11(14)21/h7-24H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14-,15-,16+/m1/s1
• InChIKey: KDMCKCKSBBHJKY-KPNIBBNDSA-N
• XLogP: -5.36
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	430.40
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 138394257) is (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

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

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

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

The InChIKey is KDMCKCKSBBHJKY-KPNIBBNDSA-N. The full InChI is InChI=1S/C16H30O13/c17-1-3-25-5-7-9(19)10(20)13(23)16(28-7)29-14-8(6-26-4-2-18)27-15(24)12(22)11(14)21/h7-24H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14-,15-,16+/m1/s1.

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

(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 430.40 g/mol, XLogP of -5.36, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 138394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).