methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate

C28H38O7Si — CID 10006696

IUPACmethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CC=O)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1
InChIInChI=1S/C28H38O7Si/c1-26(2,3)36(5,6)35-19-12-13-27(14-15-29)20-16-21(34-24(33-20)18-10-8-7-9-11-18)28(25(30)31-4)17-32-22(19)23(27)28/h7-13,15,19-24H,14,16-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,27-,28+/m1/s1
InChIKeyXCOKZMKDBWKPKV-BHAWUPHLSA-N
MW514.69 g/mol
LogP4.58
Rot. Bonds6

About methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate

methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (PubChem CID 10006696) has the molecular formula C28H38O7Si and a molecular weight of 514.69 g/mol. Its IUPAC name is methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
PubChem CID10006696
Molecular FormulaC28H38O7Si
Molecular Weight514.69 g/mol
Exact Mass514.24
IUPAC Namemethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CC=O)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1
InChIInChI=1S/C28H38O7Si/c1-26(2,3)36(5,6)35-19-12-13-27(14-15-29)20-16-21(34-24(33-20)18-10-8-7-9-11-18)28(25(30)31-4)17-32-22(19)23(27)28/h7-13,15,19-24H,14,16-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,27-,28+/m1/s1
InChIKeyXCOKZMKDBWKPKV-BHAWUPHLSA-N
XLogP4.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-hydroxyethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10391839
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 10864187
dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
methyl (1R,2S,4R,6R,7S,10R,11R,12R,13S,18R)-11-hydroxy-12-methyl-12-(2-methylcyclopenten-1-yl)-15-oxo-4-phenyl-3,5,9,16-tetraoxapentacyclo[8.7.1.12,6.01,13.07,18]nonadecane-7-carboxylate
CID 16069563
[(4R,9R,12R,13S,15S,18S,20S,21R,22S)-18-hydroxy-9,12-dimethyl-19-oxo-6-propan-2-yl-20-triethylsilyloxy-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] benzoate
CID 24786345
(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
CID 134879330
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
CID 134940702
ethyl 2-[(2R,3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
CID 135018711
ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
CID 135018906
(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 135022461
(3R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 135022462

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (CID 10006696) is methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate is COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CC=O)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1.
What is the InChIKey of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The InChIKey is XCOKZMKDBWKPKV-BHAWUPHLSA-N. The full InChI is InChI=1S/C28H38O7Si/c1-26(2,3)36(5,6)35-19-12-13-27(14-15-29)20-16-21(34-24(33-20)18-10-8-7-9-11-18)28(25(30)31-4)17-32-22(19)23(27)28/h7-13,15,19-24H,14,16-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,27-,28+/m1/s1.
What are the key properties of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate has a molecular weight of 514.69 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate is sourced from PubChem (CID 10006696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).