4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one

C58H98O7Si2Sn — CID 11115797

IUPAC4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
SMILESCCCC[Sn](C/C=C\O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CCC(C)=O)(CCCC)CCCC
InChIInChI=1S/C46H71O7Si2.3C4H9.Sn/c1-13-28-48-39-26-27-46(12)43(51-40(39)25-24-35(8)47)30-41-44(52-46)42(53-54(32(2)3,33(4)5)34(6)7)29-36(50-41)31-49-55(45(9,10)11,37-20-16-14-17-21-37)38-22-18-15-19-23-38;3*1-3-4-2;/h13-23,28,32-34,36,39-44H,1,24-27,29-31H2,2-12H3;3*1,3-4H2,2H3;/b28-13-;;;;/t36-,39-,40+,41+,42-,43-,44+,46+;;;;/m0..../s1
InChIKeyXPKPSCPOLGGLNW-OEDNINFSSA-N
MW1082.30 g/mol
LogP14.49
Rot. Bonds26

About 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one

4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one (PubChem CID 11115797) has the molecular formula C58H98O7Si2Sn and a molecular weight of 1082.30 g/mol. Its IUPAC name is 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
PubChem CID11115797
Molecular FormulaC58H98O7Si2Sn
Molecular Weight1082.30 g/mol
Exact Mass1082.59
IUPAC Name4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
SMILESCCCC[Sn](C/C=C\O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CCC(C)=O)(CCCC)CCCC
InChIInChI=1S/C46H71O7Si2.3C4H9.Sn/c1-13-28-48-39-26-27-46(12)43(51-40(39)25-24-35(8)47)30-41-44(52-46)42(53-54(32(2)3,33(4)5)34(6)7)29-36(50-41)31-49-55(45(9,10)11,37-20-16-14-17-21-37)38-22-18-15-19-23-38;3*1-3-4-2;/h13-23,28,32-34,36,39-44H,1,24-27,29-31H2,2-12H3;3*1,3-4H2,2H3;/b28-13-;;;;/t36-,39-,40+,41+,42-,43-,44+,46+;;;;/m0..../s1
InChIKeyXPKPSCPOLGGLNW-OEDNINFSSA-N
XLogP14.49
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.30
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The IUPAC name of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one (CID 11115797) is 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one.
What is the SMILES notation for 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The canonical SMILES for 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one is CCCC[Sn](C/C=C\O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CCC(C)=O)(CCCC)CCCC.
What is the InChIKey of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The InChIKey is XPKPSCPOLGGLNW-OEDNINFSSA-N. The full InChI is InChI=1S/C46H71O7Si2.3C4H9.Sn/c1-13-28-48-39-26-27-46(12)43(51-40(39)25-24-35(8)47)30-41-44(52-46)42(53-54(32(2)3,33(4)5)34(6)7)29-36(50-41)31-49-55(45(9,10)11,37-20-16-14-17-21-37)38-22-18-15-19-23-38;3*1-3-4-2;/h13-23,28,32-34,36,39-44H,1,24-27,29-31H2,2-12H3;3*1,3-4H2,2H3;/b28-13-;;;;/t36-,39-,40+,41+,42-,43-,44+,46+;;;;/m0..../s1.
What are the key properties of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one has a molecular weight of 1082.30 g/mol, XLogP of 14.49, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-[(Z)-3-tributylstannylprop-1-enoxy]-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one is sourced from PubChem (CID 11115797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).