[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate

C27H34O9SSi — CID 169435460

IUPAC[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H34O9SSi/c1-27(2,3)38(6,7)36-24-15-11-20(17-26(24)34-5)9-13-22(29)18-21(28)12-8-19-10-14-23(25(16-19)33-4)35-37(30,31)32/h8-18,29H,1-7H3,(H,30,31,32)/b12-8+,13-9+,22-18-
InChIKeyHLSMJNIJIRGJRN-BOTBAMSKSA-N
MW562.71 g/mol
LogP6.01
Rot. Bonds11

About [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate

[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate (PubChem CID 169435460) has the molecular formula C27H34O9SSi and a molecular weight of 562.71 g/mol. Its IUPAC name is [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
PubChem CID169435460
Molecular FormulaC27H34O9SSi
Molecular Weight562.71 g/mol
Exact Mass562.17
IUPAC Name[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H34O9SSi/c1-27(2,3)38(6,7)36-24-15-11-20(17-26(24)34-5)9-13-22(29)18-21(28)12-8-19-10-14-23(25(16-19)33-4)35-37(30,31)32/h8-18,29H,1-7H3,(H,30,31,32)/b12-8+,13-9+,22-18-
InChIKeyHLSMJNIJIRGJRN-BOTBAMSKSA-N
XLogP6.01
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate with MolForge

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Related Compounds

sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate
CID 169435459
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 71314377
(E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylpent-4-ene-1,3-dione
CID 59028477
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate?
The IUPAC name of [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate (CID 169435460) is [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate.
What is the SMILES notation for [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate?
The canonical SMILES for [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate is COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate?
The InChIKey is HLSMJNIJIRGJRN-BOTBAMSKSA-N. The full InChI is InChI=1S/C27H34O9SSi/c1-27(2,3)38(6,7)36-24-15-11-20(17-26(24)34-5)9-13-22(29)18-21(28)12-8-19-10-14-23(25(16-19)33-4)35-37(30,31)32/h8-18,29H,1-7H3,(H,30,31,32)/b12-8+,13-9+,22-18-.
What are the key properties of [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate?
[4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate has a molecular weight of 562.71 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] hydrogen sulfate is sourced from PubChem (CID 169435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).