(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

C45H72O7Si3 — CID 11422953

IUPAC(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]3C[C@H]2O1
InChIInChI=1S/C45H72O7Si3/c1-32(30-48-55(44(8,9)10,34-22-18-16-19-23-34)35-24-20-17-21-25-35)26-33-27-41(52-54(14,15)43(5,6)7)45(11)40(49-33)29-37-38(51-45)28-36(46)39(50-37)31-47-53(12,13)42(2,3)4/h16-25,33,37-41H,1,26-31H2,2-15H3/t33-,37+,38-,39-,40-,41+,45-/m1/s1
InChIKeyBMTVMUQHDQSYGS-SAOAFSIFSA-N
MW809.32 g/mol
LogP9.35
Rot. Bonds12

About (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (PubChem CID 11422953) has the molecular formula C45H72O7Si3 and a molecular weight of 809.32 g/mol. Its IUPAC name is (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
PubChem CID11422953
Molecular FormulaC45H72O7Si3
Molecular Weight809.32 g/mol
Exact Mass808.46
IUPAC Name(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]3C[C@H]2O1
InChIInChI=1S/C45H72O7Si3/c1-32(30-48-55(44(8,9)10,34-22-18-16-19-23-34)35-24-20-17-21-25-35)26-33-27-41(52-54(14,15)43(5,6)7)45(11)40(49-33)29-37-38(51-45)28-36(46)39(50-37)31-47-53(12,13)42(2,3)4/h16-25,33,37-41H,1,26-31H2,2-15H3/t33-,37+,38-,39-,40-,41+,45-/m1/s1
InChIKeyBMTVMUQHDQSYGS-SAOAFSIFSA-N
XLogP9.35
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.32
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The IUPAC name of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (CID 11422953) is (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.
What is the SMILES notation for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The canonical SMILES for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]3C[C@H]2O1.
What is the InChIKey of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The InChIKey is BMTVMUQHDQSYGS-SAOAFSIFSA-N. The full InChI is InChI=1S/C45H72O7Si3/c1-32(30-48-55(44(8,9)10,34-22-18-16-19-23-34)35-24-20-17-21-25-35)26-33-27-41(52-54(14,15)43(5,6)7)45(11)40(49-33)29-37-38(51-45)28-36(46)39(50-37)31-47-53(12,13)42(2,3)4/h16-25,33,37-41H,1,26-31H2,2-15H3/t33-,37+,38-,39-,40-,41+,45-/m1/s1.
What are the key properties of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one has a molecular weight of 809.32 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is sourced from PubChem (CID 11422953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).