[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate

C41H76O6 — CID 157008189

IUPAC[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H76O6/c1-4-5-6-7-20-25-30-38-39(47-38)31-26-21-18-23-28-33-41(44)46-37(34-42)35-45-40(43)32-27-22-17-15-13-11-9-8-10-12-14-16-19-24-29-36(2)3/h20,25,36-39,42H,4-19,21-24,26-35H2,1-3H3/b25-20-/t37-,38?,39?/m0/s1
InChIKeyKTOLUJIXJJZKDI-NQENCVPTSA-N
MW665.05 g/mol
LogP11.36
Rot. Bonds35

About [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate

[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate (PubChem CID 157008189) has the molecular formula C41H76O6 and a molecular weight of 665.05 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
PubChem CID157008189
Molecular FormulaC41H76O6
Molecular Weight665.05 g/mol
Exact Mass664.56
IUPAC Name[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H76O6/c1-4-5-6-7-20-25-30-38-39(47-38)31-26-21-18-23-28-33-41(44)46-37(34-42)35-45-40(43)32-27-22-17-15-13-11-9-8-10-12-14-16-19-24-29-36(2)3/h20,25,36-39,42H,4-19,21-24,26-35H2,1-3H3/b25-20-/t37-,38?,39?/m0/s1
InChIKeyKTOLUJIXJJZKDI-NQENCVPTSA-N
XLogP11.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
CID 157007567
[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
CID 157007153
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
CID 157007156
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157005162
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002505
[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
CID 157004343
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002713
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
CID 156970829
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
CID 156970725
[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
CID 156971446

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate (CID 157008189) is [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate?
The InChIKey is KTOLUJIXJJZKDI-NQENCVPTSA-N. The full InChI is InChI=1S/C41H76O6/c1-4-5-6-7-20-25-30-38-39(47-38)31-26-21-18-23-28-33-41(44)46-37(34-42)35-45-40(43)32-27-22-17-15-13-11-9-8-10-12-14-16-19-24-29-36(2)3/h20,25,36-39,42H,4-19,21-24,26-35H2,1-3H3/b25-20-/t37-,38?,39?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate?
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate has a molecular weight of 665.05 g/mol, XLogP of 11.36, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate is sourced from PubChem (CID 157008189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).