(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

C30H58O6Si2 — CID 11273103

IUPAC(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C)O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C30H58O6Si2/c1-14-22-21(31)15-16-23-24(33-22)19-26-29(8,35-23)20-30(9,36-38(12,13)28(5,6)7)25(34-26)17-18-32-37(10,11)27(2,3)4/h14,21-26,31H,1,15-20H2,2-13H3/t21-,22+,23+,24-,25-,26+,29-,30+/m0/s1
InChIKeyIQXKHUGOJUIHMY-LGJJHMIVSA-N
MW570.96 g/mol
LogP6.98
Rot. Bonds7

About (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (PubChem CID 11273103) has the molecular formula C30H58O6Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
PubChem CID11273103
Molecular FormulaC30H58O6Si2
Molecular Weight570.96 g/mol
Exact Mass570.38
IUPAC Name(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C)O[C@@H]2CC[C@@H]1O
InChIInChI=1S/C30H58O6Si2/c1-14-22-21(31)15-16-23-24(33-22)19-26-29(8,35-23)20-30(9,36-38(12,13)28(5,6)7)25(34-26)17-18-32-37(10,11)27(2,3)4/h14,21-26,31H,1,15-20H2,2-13H3/t21-,22+,23+,24-,25-,26+,29-,30+/m0/s1
InChIKeyIQXKHUGOJUIHMY-LGJJHMIVSA-N
XLogP6.98
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (CID 11273103) is (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.
What is the SMILES notation for (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The canonical SMILES for (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is C=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@]3(C)O[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The InChIKey is IQXKHUGOJUIHMY-LGJJHMIVSA-N. The full InChI is InChI=1S/C30H58O6Si2/c1-14-22-21(31)15-16-23-24(33-22)19-26-29(8,35-23)20-30(9,36-38(12,13)28(5,6)7)25(34-26)17-18-32-37(10,11)27(2,3)4/h14,21-26,31H,1,15-20H2,2-13H3/t21-,22+,23+,24-,25-,26+,29-,30+/m0/s1.
What are the key properties of (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol has a molecular weight of 570.96 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12-ethenyl-3,5-dimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is sourced from PubChem (CID 11273103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).