[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate

C38H70O6 — CID 157007567

IUPAC[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H70O6/c1-4-5-6-7-17-22-27-35-36(44-35)28-23-18-15-20-25-30-38(41)43-34(31-39)32-42-37(40)29-24-19-14-12-10-8-9-11-13-16-21-26-33(2)3/h17,22,33-36,39H,4-16,18-21,23-32H2,1-3H3/b22-17-/t34-,35?,36?/m0/s1
InChIKeyHGUAIQOXIWFIEH-VJFIKLFFSA-N
MW622.97 g/mol
LogP10.19
Rot. Bonds32

About [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate

[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate (PubChem CID 157007567) has the molecular formula C38H70O6 and a molecular weight of 622.97 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
PubChem CID157007567
Molecular FormulaC38H70O6
Molecular Weight622.97 g/mol
Exact Mass622.52
IUPAC Name[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H70O6/c1-4-5-6-7-17-22-27-35-36(44-35)28-23-18-15-20-25-30-38(41)43-34(31-39)32-42-37(40)29-24-19-14-12-10-8-9-11-13-16-21-26-33(2)3/h17,22,33-36,39H,4-16,18-21,23-32H2,1-3H3/b22-17-/t34-,35?,36?/m0/s1
InChIKeyHGUAIQOXIWFIEH-VJFIKLFFSA-N
XLogP10.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 510.19
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] 15-methylhexadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
CID 157008189
[(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] 15-methylhexadecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate (CID 157007567) is [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate?
The InChIKey is HGUAIQOXIWFIEH-VJFIKLFFSA-N. The full InChI is InChI=1S/C38H70O6/c1-4-5-6-7-17-22-27-35-36(44-35)28-23-18-15-20-25-30-38(41)43-34(31-39)32-42-37(40)29-24-19-14-12-10-8-9-11-13-16-21-26-33(2)3/h17,22,33-36,39H,4-16,18-21,23-32H2,1-3H3/b22-17-/t34-,35?,36?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate?
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate has a molecular weight of 622.97 g/mol, XLogP of 10.19, 32 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] 15-methylhexadecanoate is sourced from PubChem (CID 157007567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).