[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate

C29H52O13 — CID 126961075

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate (PubChem CID 126961075) has the molecular formula C29H52O13 and a molecular weight of 608.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate
• PubChem CID: 126961075
• Molecular Formula: C29H52O13
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.34
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C29H52O13/c1-4-5-6-7-8-9-10-11-12-13-21(33)39-26-23(35)19(15-30)38-28(25(26)37)42-29(17-32)27(24(36)20(16-31)41-29)40-22(34)14-18(2)3/h18-20,23-28,30-32,35-37H,4-17H2,1-3H3/t19-,20-,23-,24-,25-,26+,27+,28-,29+/m1/s1
• InChIKey: QUOIZIVFJSMVEM-LWNVEHPYSA-N
• XLogP: 0.67
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
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,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate (CID 126961075) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate?

The InChIKey is QUOIZIVFJSMVEM-LWNVEHPYSA-N. The full InChI is InChI=1S/C29H52O13/c1-4-5-6-7-8-9-10-11-12-13-21(33)39-26-23(35)19(15-30)38-28(25(26)37)42-29(17-32)27(24(36)20(16-31)41-29)40-22(34)14-18(2)3/h18-20,23-28,30-32,35-37H,4-17H2,1-3H3/t19-,20-,23-,24-,25-,26+,27+,28-,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate?

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate has a molecular weight of 608.72 g/mol, XLogP of 0.67, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate is sourced from PubChem (CID 126961075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).