(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C23H40O15 — CID 162925722

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162925722) has the molecular formula C23H40O15 and a molecular weight of 556.56 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162925722
• Molecular Formula: C23H40O15
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.24
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H40O15/c1-2-3-4-5-6-33-23-20(38-21-17(31)13(27)10(26)9-34-21)19(15(29)12(8-25)36-23)37-22-18(32)16(30)14(28)11(7-24)35-22/h3-4,10-32H,2,5-9H2,1H3/b4-3-/t10-,11-,12-,13+,14-,15-,16+,17-,18-,19+,20-,21+,22+,23-/m1/s1
• InChIKey: XIEJTPBDKGZXNX-NSXXEQARSA-N
• XLogP: -4.55
• TPSA: 237.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162925722) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XIEJTPBDKGZXNX-NSXXEQARSA-N. The full InChI is InChI=1S/C23H40O15/c1-2-3-4-5-6-33-23-20(38-21-17(31)13(27)10(26)9-34-21)19(15(29)12(8-25)36-23)37-22-18(32)16(30)14(28)11(7-24)35-22/h3-4,10-32H,2,5-9H2,1H3/b4-3-/t10-,11-,12-,13+,14-,15-,16+,17-,18-,19+,20-,21+,22+,23-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 556.56 g/mol, XLogP of -4.55, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(Z)-hex-3-enoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162925722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).