[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate

C45H60O6Si — CID 11115264

IUPAC[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
SMILESCC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30-,31+,32-,35-,36-,37-,38+,40+/m1/s1
InChIKeyGSUMYHOHGJVQNK-HOSAVULASA-N
MW725.06 g/mol
LogP8.38
Rot. Bonds6

About [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate

[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate (PubChem CID 11115264) has the molecular formula C45H60O6Si and a molecular weight of 725.06 g/mol. Its IUPAC name is [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
PubChem CID11115264
Molecular FormulaC45H60O6Si
Molecular Weight725.06 g/mol
Exact Mass724.42
IUPAC Name[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
SMILESCC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30-,31+,32-,35-,36-,37-,38+,40+/m1/s1
InChIKeyGSUMYHOHGJVQNK-HOSAVULASA-N
XLogP8.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3aR,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,5-dione
CID 134878229
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 138981342
methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 166484641
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate
CID 168962275
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 11-[tert-butyl(diphenyl)silyl]oxy-5-oxoundecanoate
CID 174052843
[(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate
CID 10626409
[(1R)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate
CID 10745709
[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate
CID 10769460
diethyl (3aR,7S,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-3-methylidene-2,3a,6,7,8,8a-hexahydroazulene-1,1-dicarboxylate
CID 10875280
diethyl 2-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl]propanedioate
CID 10896923
2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid
CID 10941900
(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10963003

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate (CID 11115264) is [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate is CC[C@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The InChIKey is GSUMYHOHGJVQNK-HOSAVULASA-N. The full InChI is InChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30-,31+,32-,35-,36-,37-,38+,40+/m1/s1.
What are the key properties of [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate has a molecular weight of 725.06 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11115264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).