[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate

C31H58O9 — CID 71599877

About [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate

[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate (PubChem CID 71599877) has the molecular formula C31H58O9 and a molecular weight of 574.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
• PubChem CID: 71599877
• Molecular Formula: C31H58O9
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.41
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCC)[C@H]1O
• InChI: InChI=1S/C31H58O9/c1-3-5-7-9-11-13-15-17-19-21-26(33)37-24-38-31-29(36)30(28(35)25(23-32)39-31)40-27(34)22-20-18-16-14-12-10-8-6-4-2/h25,28-32,35-36H,3-24H2,1-2H3/t25-,28-,29-,30+,31+/m1/s1
• InChIKey: AHAPKCBRTDMEGU-RAXXZOHRSA-N
• XLogP: 5.70
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate (CID 71599877) is [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate is CCCCCCCCCCCC(=O)OCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCC)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate?

The InChIKey is AHAPKCBRTDMEGU-RAXXZOHRSA-N. The full InChI is InChI=1S/C31H58O9/c1-3-5-7-9-11-13-15-17-19-21-26(33)37-24-38-31-29(36)30(28(35)25(23-32)39-31)40-27(34)22-20-18-16-14-12-10-8-6-4-2/h25,28-32,35-36H,3-24H2,1-2H3/t25-,28-,29-,30+,31+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate?

[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate has a molecular weight of 574.80 g/mol, XLogP of 5.70, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate is sourced from PubChem (CID 71599877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).