(2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C15H24O11 — CID 121286096

About (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 121286096) has the molecular formula C15H24O11 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 121286096
• Molecular Formula: C15H24O11
• Molecular Weight: 380.35 g/mol
• Exact Mass: 380.13
• IUPAC Name: (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C#CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C15H24O11/c1-2-3-23-14-12(22)10(20)13(7(5-17)25-14)26-15-11(21)9(19)8(18)6(4-16)24-15/h1,6-22H,3-5H2/t6?,7-,8-,9?,10?,11?,12?,13+,14+,15-/m0/s1
• InChIKey: PVLGGYRASUDQSJ-RHSKHQASSA-N
• XLogP: -4.74
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	380.35
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 121286096) is (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C#CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)C1O.

What is the InChIKey of (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PVLGGYRASUDQSJ-RHSKHQASSA-N. The full InChI is InChI=1S/C15H24O11/c1-2-3-23-14-12(22)10(20)13(7(5-17)25-14)26-15-11(21)9(19)8(18)6(4-16)24-15/h1,6-22H,3-5H2/t6?,7-,8-,9?,10?,11?,12?,13+,14+,15-/m0/s1.

What are the key properties of (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 380.35 g/mol, XLogP of -4.74, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 121286096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).