[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate

C35H66O9 — CID 177377165

IUPAC[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCCC[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/C35H66O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-31-41-27-29(43-31)34-32(38)33(39)35(44-34)42-26-28(36)25-40-30(37)23-21-19-17-15-12-10-8-6-4-2/h28-29,31-36,38-39H,3-27H2,1-2H3/t28-,29-,31-,32-,33-,34+,35-/m1/s1
InChIKeyBAPAWLHJONRZKV-VSAISIPJSA-N
MW630.90 g/mol
LogP6.72
Rot. Bonds28

About [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate

[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate (PubChem CID 177377165) has the molecular formula C35H66O9 and a molecular weight of 630.90 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
PubChem CID177377165
Molecular FormulaC35H66O9
Molecular Weight630.90 g/mol
Exact Mass630.47
IUPAC Name[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCCC[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/C35H66O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-31-41-27-29(43-31)34-32(38)33(39)35(44-34)42-26-28(36)25-40-30(37)23-21-19-17-15-12-10-8-6-4-2/h28-29,31-36,38-39H,3-27H2,1-2H3/t28-,29-,31-,32-,33-,34+,35-/m1/s1
InChIKeyBAPAWLHJONRZKV-VSAISIPJSA-N
XLogP6.72
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.72
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)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate with MolForge

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Related Compounds

[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
CID 158723160
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 25235494
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 102201401
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
CID 71087094
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate (CID 177377165) is [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCCC[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)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
The InChIKey is BAPAWLHJONRZKV-VSAISIPJSA-N. The full InChI is InChI=1S/C35H66O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-31-41-27-29(43-31)34-32(38)33(39)35(44-34)42-26-28(36)25-40-30(37)23-21-19-17-15-12-10-8-6-4-2/h28-29,31-36,38-39H,3-27H2,1-2H3/t28-,29-,31-,32-,33-,34+,35-/m1/s1.
What are the key properties of [(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate?
[(2S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate has a molecular weight of 630.90 g/mol, XLogP of 6.72, 28 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)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 177377165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).