ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

C59H81NO15 — CID 144959505

IUPACethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
SMILESC/C=C\C=C(/CO)C1OC(CCCC(O)CC2CC(CCCC3CC(C)OC(c4ccccc4O)O3)OC(CN3C(=O)c4ccccc4C3=O)O2)CC(CCCC(O)CC2CCOC(c3ccccc3O)O2)O1.CC
InChIInChI=1S/C57H75NO15.C2H6/c1-3-4-14-37(35-59)55-70-42(17-11-15-38(60)30-44-27-28-66-56(72-44)48-23-7-9-25-50(48)62)32-43(71-55)18-12-16-39(61)31-45-33-41(68-52(69-45)34-58-53(64)46-21-5-6-22-47(46)54(58)65)20-13-19-40-29-36(2)67-57(73-40)49-24-8-10-26-51(49)63;1-2/h3-10,14,21-26,36,38-45,52,55-57,59-63H,11-13,15-20,27-35H2,1-2H3;1-2H3/b4-3-,37-14+;
InChIKeyFDLFZFNRDREUBM-XWZIILMKSA-N
MW1044.29 g/mol
LogP9.63
Rot. Bonds23

About ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 144959505) has the molecular formula C59H81NO15 and a molecular weight of 1044.29 g/mol. Its IUPAC name is ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
PubChem CID144959505
Molecular FormulaC59H81NO15
Molecular Weight1044.29 g/mol
Exact Mass1043.56
IUPAC Nameethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
SMILESC/C=C\C=C(/CO)C1OC(CCCC(O)CC2CC(CCCC3CC(C)OC(c4ccccc4O)O3)OC(CN3C(=O)c4ccccc4C3=O)O2)CC(CCCC(O)CC2CCOC(c3ccccc3O)O2)O1.CC
InChIInChI=1S/C57H75NO15.C2H6/c1-3-4-14-37(35-59)55-70-42(17-11-15-38(60)30-44-27-28-66-56(72-44)48-23-7-9-25-50(48)62)32-43(71-55)18-12-16-39(61)31-45-33-41(68-52(69-45)34-58-53(64)46-21-5-6-22-47(46)54(58)65)20-13-19-40-29-36(2)67-57(73-40)49-24-8-10-26-51(49)63;1-2/h3-10,14,21-26,36,38-45,52,55-57,59-63H,11-13,15-20,27-35H2,1-2H3;1-2H3/b4-3-,37-14+;
InChIKeyFDLFZFNRDREUBM-XWZIILMKSA-N
XLogP9.63
TPSA212.37 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.29
LogP ≤ 59.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (CID 144959505) is ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is C/C=C\C=C(/CO)C1OC(CCCC(O)CC2CC(CCCC3CC(C)OC(c4ccccc4O)O3)OC(CN3C(=O)c4ccccc4C3=O)O2)CC(CCCC(O)CC2CCOC(c3ccccc3O)O2)O1.CC.
What is the InChIKey of ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is FDLFZFNRDREUBM-XWZIILMKSA-N. The full InChI is InChI=1S/C57H75NO15.C2H6/c1-3-4-14-37(35-59)55-70-42(17-11-15-38(60)30-44-27-28-66-56(72-44)48-23-7-9-25-50(48)62)32-43(71-55)18-12-16-39(61)31-45-33-41(68-52(69-45)34-58-53(64)46-21-5-6-22-47(46)54(58)65)20-13-19-40-29-36(2)67-57(73-40)49-24-8-10-26-51(49)63;1-2/h3-10,14,21-26,36,38-45,52,55-57,59-63H,11-13,15-20,27-35H2,1-2H3;1-2H3/b4-3-,37-14+;.
What are the key properties of ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?
ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 1044.29 g/mol, XLogP of 9.63, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-[2-hydroxy-5-[2-[(2E,4Z)-1-hydroxyhexa-2,4-dien-2-yl]-6-[4-hydroxy-5-[2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-4-yl]pentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 144959505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).