(2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol

C25H46O13 — CID 11455703

About (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol

(2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 11455703) has the molecular formula C25H46O13 and a molecular weight of 554.63 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol
• PubChem CID: 11455703
• Molecular Formula: C25H46O13
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.29
• IUPAC Name: (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol
• SMILES: CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](OC)[C@@H](OC)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C25H46O13/c1-5-6-7-8-9-10-11-33-22-17(28)20(37-24-16(27)19(30-2)14(12-26)35-24)15(36-22)13-34-23-18(29)21(31-3)25(32-4)38-23/h14-29H,5-13H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-,21+,22+,23+,24-,25+/m1/s1
• InChIKey: VEQAUOWLMVZGGF-LZJKNGGLSA-N
• XLogP: -0.35
• TPSA: 163.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
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)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol?

The IUPAC name of (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 11455703) is (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol.

What is the SMILES notation for (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol?

The canonical SMILES for (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol is CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](OC)[C@@H](OC)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC)[C@@H]2O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol?

The InChIKey is VEQAUOWLMVZGGF-LZJKNGGLSA-N. The full InChI is InChI=1S/C25H46O13/c1-5-6-7-8-9-10-11-33-22-17(28)20(37-24-16(27)19(30-2)14(12-26)35-24)15(36-22)13-34-23-18(29)21(31-3)25(32-4)38-23/h14-29H,5-13H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-,21+,22+,23+,24-,25+/m1/s1.

What are the key properties of (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol?

(2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 554.63 g/mol, XLogP of -0.35, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 11455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).