(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

C29H56O12 — CID 175685399

About (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 175685399) has the molecular formula C29H56O12 and a molecular weight of 596.76 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 175685399
• Molecular Formula: C29H56O12
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.38
• IUPAC Name: (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: CCCCCCCCCCCCCCCCOCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-19-38-18-21-22(31)23(32)26(35)29(40-21)41-27-20(17-30)39-28(36)25(34)24(27)33/h20-36H,2-19H2,1H3/t20-,21-,22+,23+,24-,25-,26-,27-,28-,29+/m1/s1
• InChIKey: LQQFJKOWDXEBGF-RVDMBQLFSA-N
• XLogP: 1.08
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 175685399) is (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

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

The canonical SMILES for (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is CCCCCCCCCCCCCCCCOCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is LQQFJKOWDXEBGF-RVDMBQLFSA-N. The full InChI is InChI=1S/C29H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-19-38-18-21-22(31)23(32)26(35)29(40-21)41-27-20(17-30)39-28(36)25(34)24(27)33/h20-36H,2-19H2,1H3/t20-,21-,22+,23+,24-,25-,26-,27-,28-,29+/m1/s1.

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

(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol has a molecular weight of 596.76 g/mol, XLogP of 1.08, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 175685399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).