[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate

C58H73NO16 — CID 126730933

IUPAC[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate
SMILESCCC1CC(CCCC(O)CC(O)CC(CCCC2CC(CCCC(O)CC3C[C@H](C)OC(c4ccccc4O)O3)OC(c3ccccc3O)O2)OC(=O)c2ccc3c(c2)C(=O)NC3=O)OC(c2ccccc2O)O1
InChIInChI=1S/C58H73NO16/c1-3-39-32-41(72-57(71-39)47-20-5-8-23-51(47)64)15-10-13-36(60)29-38(62)31-40(70-55(68)35-25-26-45-49(28-35)54(67)59-53(45)66)17-12-18-43-33-42(73-58(74-43)48-21-6-9-24-52(48)65)16-11-14-37(61)30-44-27-34(2)69-56(75-44)46-19-4-7-22-50(46)63/h4-9,19-26,28,34,36-44,56-58,60-65H,3,10-18,27,29-33H2,1-2H3,(H,59,66,67)/t34-,36?,37?,38?,39?,40?,41?,42?,43?,44?,56?,57?,58?/m0/s1
InChIKeyJILOCSRDLSMVPC-GHOSVOQFSA-N
MW1040.21 g/mol
LogP9.02
Rot. Bonds24

About [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate

[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate (PubChem CID 126730933) has the molecular formula C58H73NO16 and a molecular weight of 1040.21 g/mol. Its IUPAC name is [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate
PubChem CID126730933
Molecular FormulaC58H73NO16
Molecular Weight1040.21 g/mol
Exact Mass1039.49
IUPAC Name[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate
SMILESCCC1CC(CCCC(O)CC(O)CC(CCCC2CC(CCCC(O)CC3C[C@H](C)OC(c4ccccc4O)O3)OC(c3ccccc3O)O2)OC(=O)c2ccc3c(c2)C(=O)NC3=O)OC(c2ccccc2O)O1
InChIInChI=1S/C58H73NO16/c1-3-39-32-41(72-57(71-39)47-20-5-8-23-51(47)64)15-10-13-36(60)29-38(62)31-40(70-55(68)35-25-26-45-49(28-35)54(67)59-53(45)66)17-12-18-43-33-42(73-58(74-43)48-21-6-9-24-52(48)65)16-11-14-37(61)30-44-27-34(2)69-56(75-44)46-19-4-7-22-50(46)63/h4-9,19-26,28,34,36-44,56-58,60-65H,3,10-18,27,29-33H2,1-2H3,(H,59,66,67)/t34-,36?,37?,38?,39?,40?,41?,42?,43?,44?,56?,57?,58?/m0/s1
InChIKeyJILOCSRDLSMVPC-GHOSVOQFSA-N
XLogP9.02
TPSA249.23 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001040.21
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 126730931
2,5-dihydroxybenzaldehyde;2-[(6S)-4-[5-[2-(2,5-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,4-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
CID 157088457
N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide
CID 126735679
2-(4,6-diethyl-1,3-dioxan-2-yl)phenol
CID 126548901
N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane
CID 144959511
phenacyl 1,3-dioxoisoindole-5-carboxylate
CID 23766609
benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane
CID 67504750
4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
CID 23561892
2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 129064334
4-ethyl-2-(3-fluoro-2-methylphenyl)-6-methyl-1,3-dioxane
CID 59916910
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761
1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
CID 21365398

Frequently Asked Questions

What is the IUPAC name of [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate (CID 126730933) is [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate is CCC1CC(CCCC(O)CC(O)CC(CCCC2CC(CCCC(O)CC3C[C@H](C)OC(c4ccccc4O)O3)OC(c3ccccc3O)O2)OC(=O)c2ccc3c(c2)C(=O)NC3=O)OC(c2ccccc2O)O1.
What is the InChIKey of [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JILOCSRDLSMVPC-GHOSVOQFSA-N. The full InChI is InChI=1S/C58H73NO16/c1-3-39-32-41(72-57(71-39)47-20-5-8-23-51(47)64)15-10-13-36(60)29-38(62)31-40(70-55(68)35-25-26-45-49(28-35)54(67)59-53(45)66)17-12-18-43-33-42(73-58(74-43)48-21-6-9-24-52(48)65)16-11-14-37(61)30-44-27-34(2)69-56(75-44)46-19-4-7-22-50(46)63/h4-9,19-26,28,34,36-44,56-58,60-65H,3,10-18,27,29-33H2,1-2H3,(H,59,66,67)/t34-,36?,37?,38?,39?,40?,41?,42?,43?,44?,56?,57?,58?/m0/s1.
What are the key properties of [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate?
[11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate has a molecular weight of 1040.21 g/mol, XLogP of 9.02, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-6,8-dihydroxy-1-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]undecan-4-yl] 1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126730933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).