[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

C106H178O25 — CID 157473482

IUPAC[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
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C
InChIInChI=1S/C53H88O13.C53H90O12/c1-4-6-7-8-11-16-23-39-40(62-39)24-17-12-9-14-19-27-51(54)57-34-37(60-53(56)29-22-21-26-42-46(64-42)32-49-47(65-49)30-43-36(3)59-43)35-58-52(55)28-20-15-10-13-18-25-41-45(63-41)33-50-48(66-50)31-44-38(5-2)61-44;1-4-6-8-9-12-18-26-40-41(61-40)27-19-13-10-15-21-30-51(54)57-36-39(60-53(56)32-24-23-29-44-48(64-44)35-50-49(65-50)33-45-38(3)59-45)37-58-52(55)31-22-16-11-14-20-28-43-47(63-43)34-46-42(62-46)25-17-7-5-2/h36-50H,4-35H2,1-3H3;38-50H,4-37H2,1-3H3
InChIKeyBVHSGXWUTYDGTG-UHFFFAOYSA-N
MW1852.57 g/mol
LogP21.25
Rot. Bonds85

About [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

[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 (PubChem CID 157473482) has the molecular formula C106H178O25 and a molecular weight of 1852.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157473482
Molecular FormulaC106H178O25
Molecular Weight1852.57 g/mol
Exact Mass1851.27
IUPAC Name[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
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C
InChIInChI=1S/C53H88O13.C53H90O12/c1-4-6-7-8-11-16-23-39-40(62-39)24-17-12-9-14-19-27-51(54)57-34-37(60-53(56)29-22-21-26-42-46(64-42)32-49-47(65-49)30-43-36(3)59-43)35-58-52(55)28-20-15-10-13-18-25-41-45(63-41)33-50-48(66-50)31-44-38(5-2)61-44;1-4-6-8-9-12-18-26-40-41(61-40)27-19-13-10-15-21-30-51(54)57-36-39(60-53(56)32-24-23-29-44-48(64-44)35-50-49(65-50)33-45-38(3)59-45)37-58-52(55)31-22-16-11-14-20-28-43-47(63-43)34-46-42(62-46)25-17-7-5-2/h36-50H,4-35H2,1-3H3;38-50H,4-37H2,1-3H3
InChIKeyBVHSGXWUTYDGTG-UHFFFAOYSA-N
XLogP21.25
TPSA320.69 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds85
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.57
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 [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 with MolForge

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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
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CC1OC1CC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC1OC1CCCCC)OC(=O)CCCCC1OC1CC1OC1CC1OC1C.
What is the InChIKey of [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?
The InChIKey is BVHSGXWUTYDGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88O13.C53H90O12/c1-4-6-7-8-11-16-23-39-40(62-39)24-17-12-9-14-19-27-51(54)57-34-37(60-53(56)29-22-21-26-42-46(64-42)32-49-47(65-49)30-43-36(3)59-43)35-58-52(55)28-20-15-10-13-18-25-41-45(63-41)33-50-48(66-50)31-44-38(5-2)61-44;1-4-6-8-9-12-18-26-40-41(61-40)27-19-13-10-15-21-30-51(54)57-36-39(60-53(56)32-24-23-29-44-48(64-44)35-50-49(65-50)33-45-38(3)59-45)37-58-52(55)31-22-16-11-14-20-28-43-47(63-43)34-46-42(62-46)25-17-7-5-2/h36-50H,4-35H2,1-3H3;38-50H,4-37H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 1852.57 g/mol, XLogP of 21.25, 85 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).