methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate

C44H50O11Si — CID 102596964

IUPACmethyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate
SMILESCC[Si](CC)(CC)OC(C(=O)/C=C/c1cc2c(c(OC)c1OCc1ccccc1)C(=O)OC(C(=O)OC)C2)c1c(OC)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C44H50O11Si/c1-8-56(9-2,10-3)55-40(38-34(48-4)23-24-35(49-5)41(38)53-28-30-19-15-12-16-20-30)33(45)22-21-31-25-32-26-36(43(46)51-7)54-44(47)37(32)42(50-6)39(31)52-27-29-17-13-11-14-18-29/h11-25,36,40H,8-10,26-28H2,1-7H3/b22-21+
InChIKeyHVQPUJDOYIWJKX-QURGRASLSA-N
MW782.96 g/mol
LogP8.47
Rot. Bonds19

About methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate

methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate (PubChem CID 102596964) has the molecular formula C44H50O11Si and a molecular weight of 782.96 g/mol. Its IUPAC name is methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate
PubChem CID102596964
Molecular FormulaC44H50O11Si
Molecular Weight782.96 g/mol
Exact Mass782.31
IUPAC Namemethyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate
SMILESCC[Si](CC)(CC)OC(C(=O)/C=C/c1cc2c(c(OC)c1OCc1ccccc1)C(=O)OC(C(=O)OC)C2)c1c(OC)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C44H50O11Si/c1-8-56(9-2,10-3)55-40(38-34(48-4)23-24-35(49-5)41(38)53-28-30-19-15-12-16-20-30)33(45)22-21-31-25-32-26-36(43(46)51-7)54-44(47)37(32)42(50-6)39(31)52-27-29-17-13-11-14-18-29/h11-25,36,40H,8-10,26-28H2,1-7H3/b22-21+
InChIKeyHVQPUJDOYIWJKX-QURGRASLSA-N
XLogP8.47
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate with MolForge

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Related Compounds

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Theaflavin-3,3'-digallate
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alpha-Mangostin derivative 4e
CID 145997874
(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
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Pde4-IN-3
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(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
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Theaflavin 3'-gallate
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(2R,2'R,3R,3'R)-2,2'-(3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-1,8-diyl)bis(5,7-dihydroxychroman-3,2-diyl) bis(3,4,5-trihydroxybenzoate)
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Garciduol A
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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate (CID 102596964) is methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate is CC[Si](CC)(CC)OC(C(=O)/C=C/c1cc2c(c(OC)c1OCc1ccccc1)C(=O)OC(C(=O)OC)C2)c1c(OC)ccc(OC)c1OCc1ccccc1.
What is the InChIKey of methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is HVQPUJDOYIWJKX-QURGRASLSA-N. The full InChI is InChI=1S/C44H50O11Si/c1-8-56(9-2,10-3)55-40(38-34(48-4)23-24-35(49-5)41(38)53-28-30-19-15-12-16-20-30)33(45)22-21-31-25-32-26-36(43(46)51-7)54-44(47)37(32)42(50-6)39(31)52-27-29-17-13-11-14-18-29/h11-25,36,40H,8-10,26-28H2,1-7H3/b22-21+.
What are the key properties of methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate?
methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 782.96 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-4-(3,6-dimethoxy-2-phenylmethoxyphenyl)-3-oxo-4-triethylsilyloxybut-1-enyl]-8-methoxy-1-oxo-7-phenylmethoxy-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 102596964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).