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

C31H60O12 — CID 169047378

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

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169047378) has the molecular formula C31H60O12 and a molecular weight of 624.81 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 169047378
• Molecular Formula: C31H60O12
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.41
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCC(CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC
• InChI: InChI=1S/C31H60O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(39-2)20-40-30-28(38)26(36)29(23(19-33)42-30)43-31-27(37)25(35)24(34)22(18-32)41-31/h21-38H,3-20H2,1-2H3/t21?,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+/m1/s1
• InChIKey: BNODNXSNPGBZET-HEQXWAEBSA-N
• XLogP: 1.51
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169047378) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is BNODNXSNPGBZET-HEQXWAEBSA-N. The full InChI is InChI=1S/C31H60O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(39-2)20-40-30-28(38)26(36)29(23(19-33)42-30)43-31-27(37)25(35)24(34)22(18-32)41-31/h21-38H,3-20H2,1-2H3/t21?,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 624.81 g/mol, XLogP of 1.51, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169047378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).