(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane

C30H40O11 — CID 142907419

IUPAC(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane
SMILESC=C/C(OC)=C(\C=C(/CC)C(=O)O)OC.COC.COc1cc(C2CCc3c(O)cc(O)cc3O2)cc(OC)c1O
InChIInChI=1S/C17H18O6.C11H16O4.C2H6O/c1-21-15-5-9(6-16(22-2)17(15)20)13-4-3-11-12(19)7-10(18)8-14(11)23-13;1-5-8(11(12)13)7-10(15-4)9(6-2)14-3;1-3-2/h5-8,13,18-20H,3-4H2,1-2H3;6-7H,2,5H2,1,3-4H3,(H,12,13);1-2H3/b;8-7+,10-9-;
InChIKeyIWMSRENFXCDWMA-ALUTUYFOSA-N
MW576.64 g/mol
LogP5.25
Rot. Bonds9

About (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane

(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane (PubChem CID 142907419) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane.

Molecular Properties

Compound Name(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane
PubChem CID142907419
Molecular FormulaC30H40O11
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Name(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane
SMILESC=C/C(OC)=C(\C=C(/CC)C(=O)O)OC.COC.COc1cc(C2CCc3c(O)cc(O)cc3O2)cc(OC)c1O
InChIInChI=1S/C17H18O6.C11H16O4.C2H6O/c1-21-15-5-9(6-16(22-2)17(15)20)13-4-3-11-12(19)7-10(18)8-14(11)23-13;1-5-8(11(12)13)7-10(15-4)9(6-2)14-3;1-3-2/h5-8,13,18-20H,3-4H2,1-2H3;6-7H,2,5H2,1,3-4H3,(H,12,13);1-2H3/b;8-7+,10-9-;
InChIKeyIWMSRENFXCDWMA-ALUTUYFOSA-N
XLogP5.25
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane with MolForge

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Related Compounds

[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate
CID 123335915
2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 25232840
3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
CID 166479592
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate
CID 166479689
2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 150798747
[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate
CID 153373128
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
CID 101343762
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910
(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 150171347
ethyl 2-[5-[(2R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]acetate
CID 90388104
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane?
The IUPAC name of (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane (CID 142907419) is (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane.
What is the SMILES notation for (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane?
The canonical SMILES for (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane is C=C/C(OC)=C(\C=C(/CC)C(=O)O)OC.COC.COc1cc(C2CCc3c(O)cc(O)cc3O2)cc(OC)c1O.
What is the InChIKey of (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane?
The InChIKey is IWMSRENFXCDWMA-ALUTUYFOSA-N. The full InChI is InChI=1S/C17H18O6.C11H16O4.C2H6O/c1-21-15-5-9(6-16(22-2)17(15)20)13-4-3-11-12(19)7-10(18)8-14(11)23-13;1-5-8(11(12)13)7-10(15-4)9(6-2)14-3;1-3-2/h5-8,13,18-20H,3-4H2,1-2H3;6-7H,2,5H2,1,3-4H3,(H,12,13);1-2H3/b;8-7+,10-9-;.
What are the key properties of (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane?
(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane has a molecular weight of 576.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane is sourced from PubChem (CID 142907419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).