3-[(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]propan-1-ol

C45H72O7Si2 — CID 10887252

IUPAC3-[(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]propan-1-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]1CCCO
InChIInChI=1S/C45H72O7Si2/c1-12-28-47-38-25-26-45(11)42(50-39(38)24-19-27-46)30-40-43(51-45)41(52-53(32(2)3,33(4)5)34(6)7)29-35(49-40)31-48-54(44(8,9)10,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h12-18,20-23,32-35,38-43,46H,1,19,24-31H2,2-11H3/t35-,38-,39+,40+,41-,42-,43+,45+/m0/s1
InChIKeyAMXCXOMNTVEHFF-VYJAWWEJSA-N
MW781.24 g/mol
LogP8.72
Rot. Bonds16

About 3-[(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]propan-1-ol

3-[(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]propan-1-ol (PubChem CID 10887252) has the molecular formula C45H72O7Si2 and a molecular weight of 781.24 g/mol. Its IUPAC name is 3-[(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]propan-1-ol.

Molecular Properties

Compound Name3-[(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]propan-1-ol
PubChem CID10887252
Molecular FormulaC45H72O7Si2
Molecular Weight781.24 g/mol
Exact Mass780.48
IUPAC Name3-[(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]propan-1-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]1CCCO
InChIInChI=1S/C45H72O7Si2/c1-12-28-47-38-25-26-45(11)42(50-39(38)24-19-27-46)30-40-43(51-45)41(52-53(32(2)3,33(4)5)34(6)7)29-35(49-40)31-48-54(44(8,9)10,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h12-18,20-23,32-35,38-43,46H,1,19,24-31H2,2-11H3/t35-,38-,39+,40+,41-,42-,43+,45+/m0/s1
InChIKeyAMXCXOMNTVEHFF-VYJAWWEJSA-N
XLogP8.72
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.24
LogP ≤ 58.72
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 3-[(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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]propan-1-ol?
The IUPAC name of 3-[(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]propan-1-ol (CID 10887252) is 3-[(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]propan-1-ol.
What is the SMILES notation for 3-[(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]propan-1-ol?
The canonical SMILES for 3-[(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]propan-1-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]1CCCO.
What is the InChIKey of 3-[(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]propan-1-ol?
The InChIKey is AMXCXOMNTVEHFF-VYJAWWEJSA-N. The full InChI is InChI=1S/C45H72O7Si2/c1-12-28-47-38-25-26-45(11)42(50-39(38)24-19-27-46)30-40-43(51-45)41(52-53(32(2)3,33(4)5)34(6)7)29-35(49-40)31-48-54(44(8,9)10,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h12-18,20-23,32-35,38-43,46H,1,19,24-31H2,2-11H3/t35-,38-,39+,40+,41-,42-,43+,45+/m0/s1.
What are the key properties of 3-[(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]propan-1-ol?
3-[(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]propan-1-ol has a molecular weight of 781.24 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]propan-1-ol is sourced from PubChem (CID 10887252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).