[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate

C34H64O9 — CID 177377164

IUPAC[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C34H64O9/c1-3-5-7-9-11-13-15-17-19-21-23-30-40-26-28(42-30)33-31(37)32(38)34(43-33)41-25-27(35)24-39-29(36)22-20-18-16-14-12-10-8-6-4-2/h27-28,30-35,37-38H,3-26H2,1-2H3/t27-,28-,30-,31-,32-,33+,34-/m1/s1
InChIKeyCAUMENRYIMZAQB-NAHATQNNSA-N
MW616.88 g/mol
LogP6.33
Rot. Bonds27

About [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate

[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate (PubChem CID 177377164) has the molecular formula C34H64O9 and a molecular weight of 616.88 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
PubChem CID177377164
Molecular FormulaC34H64O9
Molecular Weight616.88 g/mol
Exact Mass616.46
IUPAC Name[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C34H64O9/c1-3-5-7-9-11-13-15-17-19-21-23-30-40-26-28(42-30)33-31(37)32(38)34(43-33)41-25-27(35)24-39-29(36)22-20-18-16-14-12-10-8-6-4-2/h27-28,30-35,37-38H,3-26H2,1-2H3/t27-,28-,30-,31-,32-,33+,34-/m1/s1
InChIKeyCAUMENRYIMZAQB-NAHATQNNSA-N
XLogP6.33
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate (CID 177377164) is [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1.
What is the InChIKey of [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The InChIKey is CAUMENRYIMZAQB-NAHATQNNSA-N. The full InChI is InChI=1S/C34H64O9/c1-3-5-7-9-11-13-15-17-19-21-23-30-40-26-28(42-30)33-31(37)32(38)34(43-33)41-25-27(35)24-39-29(36)22-20-18-16-14-12-10-8-6-4-2/h27-28,30-35,37-38H,3-26H2,1-2H3/t27-,28-,30-,31-,32-,33+,34-/m1/s1.
What are the key properties of [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
[(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate has a molecular weight of 616.88 g/mol, XLogP of 6.33, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4R,5R)-5-[(2R,4R)-2-dodecyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 177377164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).