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

C46H74O7Si2 — CID 10887284

IUPAC4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol
SMILESC=CCO[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
InChIInChI=1S/C46H74O7Si2/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/h13-23,32-36,39-44,47H,1,24-31H2,2-12H3/t35?,36-,39-,40+,41+,42-,43-,44+,46+/m0/s1
InChIKeyZBFYJFWSDZLAAF-RNLKZHDVSA-N
MW795.26 g/mol
LogP9.11
Rot. Bonds16

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

4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol (PubChem CID 10887284) has the molecular formula C46H74O7Si2 and a molecular weight of 795.26 g/mol. Its IUPAC name is 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol
PubChem CID10887284
Molecular FormulaC46H74O7Si2
Molecular Weight795.26 g/mol
Exact Mass794.50
IUPAC Name4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol
SMILESC=CCO[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
InChIInChI=1S/C46H74O7Si2/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/h13-23,32-36,39-44,47H,1,24-31H2,2-12H3/t35?,36-,39-,40+,41+,42-,43-,44+,46+/m0/s1
InChIKeyZBFYJFWSDZLAAF-RNLKZHDVSA-N
XLogP9.11
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.26
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol 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-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol?
The IUPAC name of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol (CID 10887284) is 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol.
What is the SMILES notation for 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol?
The canonical SMILES for 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol is C=CCO[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.
What is the InChIKey of 4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol?
The InChIKey is ZBFYJFWSDZLAAF-RNLKZHDVSA-N. The full InChI is InChI=1S/C46H74O7Si2/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/h13-23,32-36,39-44,47H,1,24-31H2,2-12H3/t35?,36-,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-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol?
4-[(1R,3R,4S,6S,8R,10S,12R,13S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-13-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol has a molecular weight of 795.26 g/mol, XLogP of 9.11, 16 rotatable bonds, 1 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-prop-2-enoxy-4-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-ol is sourced from PubChem (CID 10887284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).