[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate

C28H54O6 — CID 91272462

IUPAC[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)CO
InChIInChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)33-24-26(25(30)23-29)34-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+/m1/s1
InChIKeyNCXDMWDJMBPGHU-FTJBHMTQSA-N
MW486.73 g/mol
LogP6.64
Rot. Bonds25

About [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate

[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate (PubChem CID 91272462) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate.

Molecular Properties

Compound Name[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
PubChem CID91272462
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Name[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)CO
InChIInChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)33-24-26(25(30)23-29)34-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+/m1/s1
InChIKeyNCXDMWDJMBPGHU-FTJBHMTQSA-N
XLogP6.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
CID 54500503
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
CID 90723912
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
[(2S)-2-decanoyloxy-3-hydroxypropyl] heptadecanoate
CID 131802452

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate?
The IUPAC name of [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate (CID 91272462) is [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate.
What is the SMILES notation for [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate?
The canonical SMILES for [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@H](O)CO.
What is the InChIKey of [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate?
The InChIKey is NCXDMWDJMBPGHU-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)33-24-26(25(30)23-29)34-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate?
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate has a molecular weight of 486.73 g/mol, XLogP of 6.64, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate is sourced from PubChem (CID 91272462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).