[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C37H44O12 — CID 138629569

IUPAC[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESC=CCC(CC=C)(C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1)C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1
InChIInChI=1S/C37H44O12/c1-7-17-37(18-8-2,31(42)15-11-25-9-13-27(29(19-25)46-5)48-33(44)35(3,21-38)22-39)32(43)16-12-26-10-14-28(30(20-26)47-6)49-34(45)36(4,23-40)24-41/h7-16,19-20,38-41H,1-2,17-18,21-24H2,3-6H3/b15-11+,16-12+
InChIKeyUHKIYRBIBKHBNX-JOBJLJCHSA-N
MW680.75 g/mol
LogP3.50
Rot. Bonds20

About [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 138629569) has the molecular formula C37H44O12 and a molecular weight of 680.75 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID138629569
Molecular FormulaC37H44O12
Molecular Weight680.75 g/mol
Exact Mass680.28
IUPAC Name[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESC=CCC(CC=C)(C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1)C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1
InChIInChI=1S/C37H44O12/c1-7-17-37(18-8-2,31(42)15-11-25-9-13-27(29(19-25)46-5)48-33(44)35(3,21-38)22-39)32(43)16-12-26-10-14-28(30(20-26)47-6)49-34(45)36(4,23-40)24-41/h7-16,19-20,38-41H,1-2,17-18,21-24H2,3-6H3/b15-11+,16-12+
InChIKeyUHKIYRBIBKHBNX-JOBJLJCHSA-N
XLogP3.50
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate
CID 67841151
5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid
CID 70258513
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 138629569) is [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is C=CCC(CC=C)(C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1)C(=O)/C=C/c1ccc(OC(=O)C(C)(CO)CO)c(OC)c1.
What is the InChIKey of [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is UHKIYRBIBKHBNX-JOBJLJCHSA-N. The full InChI is InChI=1S/C37H44O12/c1-7-17-37(18-8-2,31(42)15-11-25-9-13-27(29(19-25)46-5)48-33(44)35(3,21-38)22-39)32(43)16-12-26-10-14-28(30(20-26)47-6)49-34(45)36(4,23-40)24-41/h7-16,19-20,38-41H,1-2,17-18,21-24H2,3-6H3/b15-11+,16-12+.
What are the key properties of [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 680.75 g/mol, XLogP of 3.50, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 138629569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).