[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate

C23H40O6 — CID 157005077

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-8-11-14-21-22(29-21)15-12-9-7-10-13-16-23(26)28-18-20(25)17-27-19(2)24/h8,11,20-22,25H,3-7,9-10,12-18H2,1-2H3/b11-8-/t20-,21?,22?/m0/s1
InChIKeyWRCWIULRGPEKNL-QQXARWCLSA-N
MW412.57 g/mol
LogP4.48
Rot. Bonds18

About [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate

[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate (PubChem CID 157005077) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
PubChem CID157005077
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-8-11-14-21-22(29-21)15-12-9-7-10-13-16-23(26)28-18-20(25)17-27-19(2)24/h8,11,20-22,25H,3-7,9-10,12-18H2,1-2H3/b11-8-/t20-,21?,22?/m0/s1
InChIKeyWRCWIULRGPEKNL-QQXARWCLSA-N
XLogP4.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.48
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-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate 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

[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
CID 157007365
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
CID 157008607
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724
[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
CID 157003709
[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002507
[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
CID 157006120
[(2R)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 157002510
[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate
CID 157008500

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate (CID 157005077) is [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@@H](O)COC(C)=O.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The InChIKey is WRCWIULRGPEKNL-QQXARWCLSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-5-6-8-11-14-21-22(29-21)15-12-9-7-10-13-16-23(26)28-18-20(25)17-27-19(2)24/h8,11,20-22,25H,3-7,9-10,12-18H2,1-2H3/b11-8-/t20-,21?,22?/m0/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate has a molecular weight of 412.57 g/mol, XLogP of 4.48, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 157005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).