[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

C57H98O12 — CID 124745974

IUPAC[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
SMILESCCCCC[C@@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC(COC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCC
InChIInChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3/t42?,43-,44+,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+/m0/s1
InChIKeyJJGBFZZXKPWGCW-MYOXHECRSA-N
MW975.40 g/mol
LogP12.69
Rot. Bonds47

About [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

[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 (PubChem CID 124745974) has the molecular formula C57H98O12 and a molecular weight of 975.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124745974
Molecular FormulaC57H98O12
Molecular Weight975.40 g/mol
Exact Mass974.71
IUPAC Name[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
SMILESCCCCC[C@@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC(COC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCC
InChIInChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3/t42?,43-,44+,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+/m0/s1
InChIKeyJJGBFZZXKPWGCW-MYOXHECRSA-N
XLogP12.69
TPSA154.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.40
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate
CID 146268963
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006
1,3-di(tetradecanoyloxy)propan-2-yl icosanoate
CID 131753323
[(2R)-3-nonadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131775058
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
CID 165218826
[(2R)-1-tetradecanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131808559
(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
CID 165234807
[(2R)-3-decanoyloxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 131814143
(3-henicosanoyloxy-2-tricosanoyloxypropyl) hexacosanoate
CID 165224315

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC[C@@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC(COC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCC.
What is the InChIKey of [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?
The InChIKey is JJGBFZZXKPWGCW-MYOXHECRSA-N. The full InChI is InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3/t42?,43-,44+,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 975.40 g/mol, XLogP of 12.69, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 124745974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).