4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate

C45H54O9Si — CID 122382623

IUPAC4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate
SMILESC=CCOC(=O)/C(=C/[C@@H](Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)CC(=O)OC
InChIInChI=1S/C45H54O9Si/c1-9-24-50-44(47)36(26-43(46)49-6)25-38(51-31-35-20-22-37(48-5)23-21-35)27-40-41(53-32-34-18-14-11-15-19-34)28-39(52-30-33-16-12-10-13-17-33)29-42(40)54-55(7,8)45(2,3)4/h9-23,25,28-29,38H,1,24,26-27,30-32H2,2-8H3/b36-25+/t38-/m0/s1
InChIKeyUXRPQUUCLXWKGU-AGWVKNLESA-N
MW767.00 g/mol
LogP9.58
Rot. Bonds20

About 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate

4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate (PubChem CID 122382623) has the molecular formula C45H54O9Si and a molecular weight of 767.00 g/mol. Its IUPAC name is 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate
PubChem CID122382623
Molecular FormulaC45H54O9Si
Molecular Weight767.00 g/mol
Exact Mass766.35
IUPAC Name4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate
SMILESC=CCOC(=O)/C(=C/[C@@H](Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)CC(=O)OC
InChIInChI=1S/C45H54O9Si/c1-9-24-50-44(47)36(26-43(46)49-6)25-38(51-31-35-20-22-37(48-5)23-21-35)27-40-41(53-32-34-18-14-11-15-19-34)28-39(52-30-33-16-12-10-13-17-33)29-42(40)54-55(7,8)45(2,3)4/h9-23,25,28-29,38H,1,24,26-27,30-32H2,2-8H3/b36-25+/t38-/m0/s1
InChIKeyUXRPQUUCLXWKGU-AGWVKNLESA-N
XLogP9.58
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 102101367
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
tert-butyl-[4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 123893519
tert-butyl-[4-[(E)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 89404905
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
tert-butyl-dimethyl-(4-phenylmethoxyphenoxy)silane
CID 532661
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate
CID 102113893
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11387547

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate?
The IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate (CID 122382623) is 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate.
What is the SMILES notation for 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate?
The canonical SMILES for 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate is C=CCOC(=O)/C(=C/[C@@H](Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)CC(=O)OC.
What is the InChIKey of 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate?
The InChIKey is UXRPQUUCLXWKGU-AGWVKNLESA-N. The full InChI is InChI=1S/C45H54O9Si/c1-9-24-50-44(47)36(26-43(46)49-6)25-38(51-31-35-20-22-37(48-5)23-21-35)27-40-41(53-32-34-18-14-11-15-19-34)28-39(52-30-33-16-12-10-13-17-33)29-42(40)54-55(7,8)45(2,3)4/h9-23,25,28-29,38H,1,24,26-27,30-32H2,2-8H3/b36-25+/t38-/m0/s1.
What are the key properties of 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate?
4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate has a molecular weight of 767.00 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-prop-2-enyl (2E)-2-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-2-[(4-methoxyphenyl)methoxy]propylidene]butanedioate is sourced from PubChem (CID 122382623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).