[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate

C65H76O12 — CID 88637919

IUPAC[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
SMILESC=CCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)cc(CC=C)c1O
InChIInChI=1S/C65H76O12/c1-9-17-49-33-45(34-50(18-10-2)61(49)70)25-29-57(66)74-41-65(42-75-58(67)30-26-46-35-51(19-11-3)62(71)52(36-46)20-12-4,43-76-59(68)31-27-47-37-53(21-13-5)63(72)54(38-47)22-14-6)44-77-60(69)32-28-48-39-55(23-15-7)64(73)56(40-48)24-16-8/h9-16,33-40,70-73H,1-8,17-32,41-44H2
InChIKeyQBRSXMNCMDBJAO-UHFFFAOYSA-N
MW1049.31 g/mol
LogP11.33
Rot. Bonds36

About [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate

[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate (PubChem CID 88637919) has the molecular formula C65H76O12 and a molecular weight of 1049.31 g/mol. Its IUPAC name is [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate.

Molecular Properties

Compound Name[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
PubChem CID88637919
Molecular FormulaC65H76O12
Molecular Weight1049.31 g/mol
Exact Mass1048.53
IUPAC Name[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
SMILESC=CCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)cc(CC=C)c1O
InChIInChI=1S/C65H76O12/c1-9-17-49-33-45(34-50(18-10-2)61(49)70)25-29-57(66)74-41-65(42-75-58(67)30-26-46-35-51(19-11-3)62(71)52(36-46)20-12-4,43-76-59(68)31-27-47-37-53(21-13-5)63(72)54(38-47)22-14-6)44-77-60(69)32-28-48-39-55(23-15-7)64(73)56(40-48)24-16-8/h9-16,33-40,70-73H,1-8,17-32,41-44H2
InChIKeyQBRSXMNCMDBJAO-UHFFFAOYSA-N
XLogP11.33
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.31
LogP ≤ 511.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 54045829
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
[3-[6-(3,5-diethyl-4-hydroxyphenyl)hexanoyloxy]-2,2-bis[6-(3,5-diethyl-4-hydroxyphenyl)hexanoyloxymethyl]propyl] 6-(3,5-diethyl-4-hydroxyphenyl)hexanoate
CID 20544401
3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanal
CID 88801025
[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 20544399
2,6-bis(prop-2-enyl)-4-propylphenol
CID 67656083
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol
CID 67817993
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 89069906
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
4-hydroxy-3,5-bis(prop-2-enyl)benzamide
CID 70425276
3-prop-2-enoxyprop-1-ene;2,4,6-tris(prop-2-enyl)phenol
CID 67855244

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The IUPAC name of [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate (CID 88637919) is [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate.
What is the SMILES notation for [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The canonical SMILES for [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate is C=CCc1cc(CCC(=O)OCC(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)(COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)COC(=O)CCc2cc(CC=C)c(O)c(CC=C)c2)cc(CC=C)c1O.
What is the InChIKey of [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The InChIKey is QBRSXMNCMDBJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76O12/c1-9-17-49-33-45(34-50(18-10-2)61(49)70)25-29-57(66)74-41-65(42-75-58(67)30-26-46-35-51(19-11-3)62(71)52(36-46)20-12-4,43-76-59(68)31-27-47-37-53(21-13-5)63(72)54(38-47)22-14-6)44-77-60(69)32-28-48-39-55(23-15-7)64(73)56(40-48)24-16-8/h9-16,33-40,70-73H,1-8,17-32,41-44H2.
What are the key properties of [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate has a molecular weight of 1049.31 g/mol, XLogP of 11.33, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate is sourced from PubChem (CID 88637919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).