[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate

C56H96O12 — CID 118438595

IUPAC[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC
InChIInChI=1S/C56H96O12/c1-4-7-9-10-14-22-30-42-43(62-42)31-23-15-11-18-26-34-53(57)60-40-56(67-54(58)35-27-19-12-16-24-32-45-49(64-45)38-48-44(63-48)29-21-8-5-2)68-55(59)36-28-20-13-17-25-33-46-50(65-46)39-52-51(66-52)37-47-41(6-3)61-47/h41-52,56H,4-40H2,1-3H3
InChIKeyKVSMTAPXBCGKGI-UHFFFAOYSA-N
MW961.37 g/mol
LogP12.65
Rot. Bonds46

About [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate

[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 118438595) has the molecular formula C56H96O12 and a molecular weight of 961.37 g/mol. Its IUPAC name is [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Name[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate
PubChem CID118438595
Molecular FormulaC56H96O12
Molecular Weight961.37 g/mol
Exact Mass960.69
IUPAC Name[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC
InChIInChI=1S/C56H96O12/c1-4-7-9-10-14-22-30-42-43(62-42)31-23-15-11-18-26-34-53(57)60-40-56(67-54(58)35-27-19-12-16-24-32-45-49(64-45)38-48-44(63-48)29-21-8-5-2)68-55(59)36-28-20-13-17-25-33-46-50(65-46)39-52-51(66-52)37-47-41(6-3)61-47/h41-52,56H,4-40H2,1-3H3
InChIKeyKVSMTAPXBCGKGI-UHFFFAOYSA-N
XLogP12.65
TPSA154.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.37
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-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

[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
[3-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate;[2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]-3-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate
CID 157473482
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
CID 101288859
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
CID 101288877
[6-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoate;[6-[8-(3-octyloxiran-2-yl)octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(3-octyloxiran-2-yl)octanoate;[6-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate
CID 161375354
1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate
CID 146268963
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
CID 159360050
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709

Frequently Asked Questions

What is the IUPAC name of [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate (CID 118438595) is [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC.
What is the InChIKey of [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is KVSMTAPXBCGKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96O12/c1-4-7-9-10-14-22-30-42-43(62-42)31-23-15-11-18-26-34-53(57)60-40-56(67-54(58)35-27-19-12-16-24-32-45-49(64-45)38-48-44(63-48)29-21-8-5-2)68-55(59)36-28-20-13-17-25-33-46-50(65-46)39-52-51(66-52)37-47-41(6-3)61-47/h41-52,56H,4-40H2,1-3H3.
What are the key properties of [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate?
[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 961.37 g/mol, XLogP of 12.65, 46 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 118438595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).