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

C24H46O11 — CID 70889378

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

(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70889378) has the molecular formula C24H46O11 and a molecular weight of 510.62 g/mol. Its IUPAC name is (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 70889378
• Molecular Formula: C24H46O11
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.30
• IUPAC Name: (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCC[C@@H](C)O[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C24H46O11/c1-3-4-5-6-7-8-9-10-11-14(2)32-23-21(31)19(29)22(16(13-26)34-23)35-24-20(30)18(28)17(27)15(12-25)33-24/h14-31H,3-13H2,1-2H3/t14-,15?,16?,17-,18?,19?,20?,21?,22-,23-,24-/m1/s1
• InChIKey: YMJGDLZSDADXKM-OOLWCDPQSA-N
• XLogP: -0.45
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70889378) is (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is YMJGDLZSDADXKM-OOLWCDPQSA-N. The full InChI is InChI=1S/C24H46O11/c1-3-4-5-6-7-8-9-10-11-14(2)32-23-21(31)19(29)22(16(13-26)34-23)35-24-20(30)18(28)17(27)15(12-25)33-24/h14-31H,3-13H2,1-2H3/t14-,15?,16?,17-,18?,19?,20?,21?,22-,23-,24-/m1/s1.

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

(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.62 g/mol, XLogP of -0.45, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70889378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).