[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate

C38H62O10Si — CID 101106531

IUPAC[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)C1=C[C@@H](CCO)O[C@H]2C[C@H]3O[C@@H](CC#CC/C=C/C(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]2C1
InChIInChI=1S/C38H62O10Si/c1-10-49(11-2,12-3)27-21-25(19-20-39)45-30-23-31-34(48-29(30)22-27)33(41)32(40)28(47-31)18-16-14-13-15-17-26(46-36(43)38(7,8)9)24-44-35(42)37(4,5)6/h15,17,21,25-26,28-34,39-41H,10-13,18-20,22-24H2,1-9H3/b17-15+/t25-,26?,28+,29-,30+,31-,32+,33-,34-/m1/s1
InChIKeyUQJYEBWCRMGMCV-VBRDAQJLSA-N
MW706.99 g/mol
LogP5.03
Rot. Bonds12

About [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate

[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate (PubChem CID 101106531) has the molecular formula C38H62O10Si and a molecular weight of 706.99 g/mol. Its IUPAC name is [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate
PubChem CID101106531
Molecular FormulaC38H62O10Si
Molecular Weight706.99 g/mol
Exact Mass706.41
IUPAC Name[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)C1=C[C@@H](CCO)O[C@H]2C[C@H]3O[C@@H](CC#CC/C=C/C(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]2C1
InChIInChI=1S/C38H62O10Si/c1-10-49(11-2,12-3)27-21-25(19-20-39)45-30-23-31-34(48-29(30)22-27)33(41)32(40)28(47-31)18-16-14-13-15-17-26(46-36(43)38(7,8)9)24-44-35(42)37(4,5)6/h15,17,21,25-26,28-34,39-41H,10-13,18-20,22-24H2,1-9H3/b17-15+/t25-,26?,28+,29-,30+,31-,32+,33-,34-/m1/s1
InChIKeyUQJYEBWCRMGMCV-VBRDAQJLSA-N
XLogP5.03
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate (CID 101106531) is [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)C1=C[C@@H](CCO)O[C@H]2C[C@H]3O[C@@H](CC#CC/C=C/C(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]2C1.
What is the InChIKey of [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate?
The InChIKey is UQJYEBWCRMGMCV-VBRDAQJLSA-N. The full InChI is InChI=1S/C38H62O10Si/c1-10-49(11-2,12-3)27-21-25(19-20-39)45-30-23-31-34(48-29(30)22-27)33(41)32(40)28(47-31)18-16-14-13-15-17-26(46-36(43)38(7,8)9)24-44-35(42)37(4,5)6/h15,17,21,25-26,28-34,39-41H,10-13,18-20,22-24H2,1-9H3/b17-15+/t25-,26?,28+,29-,30+,31-,32+,33-,34-/m1/s1.
What are the key properties of [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate?
[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate has a molecular weight of 706.99 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101106531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).