(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one

C45H64O6SSi — CID 102333159

IUPAC(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one
SMILESC/C=C/C[C@H](C/C(=C\COCc1ccccc1)[C@H](O[C@H](C)c1ccccc1)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C45H64O6SSi/c1-11-12-26-41(51-53(34(2)3,35(4)5)36(6)7)31-40(29-30-49-32-38-22-16-13-17-23-38)43(50-37(8)39-24-18-14-19-25-39)44(46)45(9,10)33-52(47,48)42-27-20-15-21-28-42/h11-25,27-29,34-37,41,43H,26,30-33H2,1-10H3/b12-11+,40-29+/t37-,41-,43+/m1/s1
InChIKeyCDHZSGJHGTYFRC-KYMWQUCKSA-N
MW761.15 g/mol
LogP11.26
Rot. Bonds22

About (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one

(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one (PubChem CID 102333159) has the molecular formula C45H64O6SSi and a molecular weight of 761.15 g/mol. Its IUPAC name is (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one.

Molecular Properties

Compound Name(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one
PubChem CID102333159
Molecular FormulaC45H64O6SSi
Molecular Weight761.15 g/mol
Exact Mass760.42
IUPAC Name(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one
SMILESC/C=C/C[C@H](C/C(=C\COCc1ccccc1)[C@H](O[C@H](C)c1ccccc1)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C45H64O6SSi/c1-11-12-26-41(51-53(34(2)3,35(4)5)36(6)7)31-40(29-30-49-32-38-22-16-13-17-23-38)43(50-37(8)39-24-18-14-19-25-39)44(46)45(9,10)33-52(47,48)42-27-20-15-21-28-42/h11-25,27-29,34-37,41,43H,26,30-33H2,1-10H3/b12-11+,40-29+/t37-,41-,43+/m1/s1
InChIKeyCDHZSGJHGTYFRC-KYMWQUCKSA-N
XLogP11.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.15
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one with MolForge

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Related Compounds

[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3R,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
CID 134924843
(4S,5E,6S,7R)-1-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2,2-dimethyl-7-(phenylmethoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 139249786
1-(Benzenesulfonyl)-3-phenyl-1-phenylmethoxypropan-2-one
CID 166438237
3-O,5-O-dibenzyl 1-O-ethyl 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-oxohexane-1,3,5-tricarboxylate
CID 134530935
(2R,6R)-2-(benzenesulfonylmethyl)-6-phenyloxan-3-one
CID 10616424
(2S,6R)-2-(benzenesulfonylmethyl)-6-phenyloxan-3-one
CID 10853895
(2S,3Z)-6-(benzenesulfonyl)-8-hexyl-2-(2-phenylmethoxyethyl)-5,6-dihydro-2H-oxocin-7-one
CID 10983733
[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
CID 11051028
(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one
CID 11062095
4-(Benzenesulfonyl)-7-phenyloxepan-3-one
CID 11416246
(E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one
CID 11767665
4-(Benzenesulfonyl)-6-phenyloxan-3-one
CID 12120947

Frequently Asked Questions

What is the IUPAC name of (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one?
The IUPAC name of (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one (CID 102333159) is (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one.
What is the SMILES notation for (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one?
The canonical SMILES for (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one is C/C=C/C[C@H](C/C(=C\COCc1ccccc1)[C@H](O[C@H](C)c1ccccc1)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one?
The InChIKey is CDHZSGJHGTYFRC-KYMWQUCKSA-N. The full InChI is InChI=1S/C45H64O6SSi/c1-11-12-26-41(51-53(34(2)3,35(4)5)36(6)7)31-40(29-30-49-32-38-22-16-13-17-23-38)43(50-37(8)39-24-18-14-19-25-39)44(46)45(9,10)33-52(47,48)42-27-20-15-21-28-42/h11-25,27-29,34-37,41,43H,26,30-33H2,1-10H3/b12-11+,40-29+/t37-,41-,43+/m1/s1.
What are the key properties of (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one?
(E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one has a molecular weight of 761.15 g/mol, XLogP of 11.26, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5E,7R)-1-(benzenesulfonyl)-2,2-dimethyl-4-[(1R)-1-phenylethoxy]-5-(2-phenylmethoxyethylidene)-7-tri(propan-2-yl)silyloxyundec-9-en-3-one is sourced from PubChem (CID 102333159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).