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

C30H54O13 — CID 46872116

IUPAC[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCC(C)C
InChIInChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKeyWCUYNFHBYFOUKI-UTGHZIEOSA-N
MW622.75 g/mol
LogP1.33
Rot. Bonds20

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

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate (PubChem CID 46872116) has the molecular formula C30H54O13 and a molecular weight of 622.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
PubChem CID46872116
Molecular FormulaC30H54O13
Molecular Weight622.75 g/mol
Exact Mass622.36
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCC(C)C
InChIInChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKeyWCUYNFHBYFOUKI-UTGHZIEOSA-N
XLogP1.33
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate (CID 46872116) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OCC(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate?
The InChIKey is WCUYNFHBYFOUKI-UTGHZIEOSA-N. The full InChI is InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate?
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate has a molecular weight of 622.75 g/mol, XLogP of 1.33, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate is sourced from PubChem (CID 46872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).