2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate

C41H82O7Si3 — CID 66552886

IUPAC2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C41H82O7Si3/c1-28(31(4)34(47-50(19,20)40(11,12)13)27-45-49(17,18)39(8,9)10)25-30(3)35(42)36(48-51(21,22)41(14,15)16)33-26-29(2)32(46-33)23-24-44-37(43)38(5,6)7/h25,29,31-36,42H,3,23-24,26-27H2,1-2,4-22H3/b28-25+/t29-,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeyHTUSNNGYCAUIJU-XNWUICIOSA-N
MW771.36 g/mol
LogP11.06
Rot. Bonds16

About 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 66552886) has the molecular formula C41H82O7Si3 and a molecular weight of 771.36 g/mol. Its IUPAC name is 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID66552886
Molecular FormulaC41H82O7Si3
Molecular Weight771.36 g/mol
Exact Mass770.54
IUPAC Name2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C41H82O7Si3/c1-28(31(4)34(47-50(19,20)40(11,12)13)27-45-49(17,18)39(8,9)10)25-30(3)35(42)36(48-51(21,22)41(14,15)16)33-26-29(2)32(46-33)23-24-44-37(43)38(5,6)7/h25,29,31-36,42H,3,23-24,26-27H2,1-2,4-22H3/b28-25+/t29-,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeyHTUSNNGYCAUIJU-XNWUICIOSA-N
XLogP11.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.36
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 66552886) is 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate is C=C(/C=C(\C)[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CCOC(=O)C(C)(C)C)O1.
What is the InChIKey of 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is HTUSNNGYCAUIJU-XNWUICIOSA-N. The full InChI is InChI=1S/C41H82O7Si3/c1-28(31(4)34(47-50(19,20)40(11,12)13)27-45-49(17,18)39(8,9)10)25-30(3)35(42)36(48-51(21,22)41(14,15)16)33-26-29(2)32(46-33)23-24-44-37(43)38(5,6)7/h25,29,31-36,42H,3,23-24,26-27H2,1-2,4-22H3/b28-25+/t29-,31-,32+,33-,34+,35-,36+/m1/s1.
What are the key properties of 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 771.36 g/mol, XLogP of 11.06, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5R)-3-methyl-5-[(E,1R,2R,6R,7R)-1,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-5,6-dimethyl-3-methylideneoct-4-enyl]oxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66552886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).