1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one

C25H48O9 — CID 155793726

About 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one

1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one (PubChem CID 155793726) has the molecular formula C25H48O9 and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one
• PubChem CID: 155793726
• Molecular Formula: C25H48O9
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.33
• IUPAC Name: 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one
• SMILES: CCCCCCCCCCCCCCCC(=O)C1(C(O)C(O)CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(29)25(23(32)18(28)16-26)24(33)22(31)21(30)19(17-27)34-25/h18-19,21-24,26-28,30-33H,2-17H2,1H3/t18?,19-,21+,22+,23?,24-,25?/m1/s1
• InChIKey: CNUWQAQNOGTPHH-XLJWPONNSA-N
• XLogP: 0.96
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one?

The IUPAC name of 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one (CID 155793726) is 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one.

What is the SMILES notation for 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one?

The canonical SMILES for 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C1(C(O)C(O)CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one?

The InChIKey is CNUWQAQNOGTPHH-XLJWPONNSA-N. The full InChI is InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(29)25(23(32)18(28)16-26)24(33)22(31)21(30)19(17-27)34-25/h18-19,21-24,26-28,30-33H,2-17H2,1H3/t18?,19-,21+,22+,23?,24-,25?/m1/s1.

What are the key properties of 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one?

1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one has a molecular weight of 492.65 g/mol, XLogP of 0.96, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one is sourced from PubChem (CID 155793726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).