tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C40H80O7Si3 — CID 11803240

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](CC)(CC)CC)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C40H80O7Si3/c1-16-48(17-2,18-3)42-30-33(11)32(10)25-35-28-39(15,47-50(22-7,23-8)24-9)31-40(44-35)29-36(46-49(19-4,20-5)21-6)26-34(43-40)27-37(41)45-38(12,13)14/h33-36H,10,16-31H2,1-9,11-15H3/t33-,34+,35-,36-,39-,40+/m0/s1
InChIKeyJBGVMORNZJNUMJ-RTOVTMMASA-N
MW757.33 g/mol
LogP11.55
Rot. Bonds21

About tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11803240) has the molecular formula C40H80O7Si3 and a molecular weight of 757.33 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11803240
Molecular FormulaC40H80O7Si3
Molecular Weight757.33 g/mol
Exact Mass756.52
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](CC)(CC)CC)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C40H80O7Si3/c1-16-48(17-2,18-3)42-30-33(11)32(10)25-35-28-39(15,47-50(22-7,23-8)24-9)31-40(44-35)29-36(46-49(19-4,20-5)21-6)26-34(43-40)27-37(41)45-38(12,13)14/h33-36H,10,16-31H2,1-9,11-15H3/t33-,34+,35-,36-,39-,40+/m0/s1
InChIKeyJBGVMORNZJNUMJ-RTOVTMMASA-N
XLogP11.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.33
LogP ≤ 511.55
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 tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11803240) is tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O[Si](CC)(CC)CC)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is JBGVMORNZJNUMJ-RTOVTMMASA-N. The full InChI is InChI=1S/C40H80O7Si3/c1-16-48(17-2,18-3)42-30-33(11)32(10)25-35-28-39(15,47-50(22-7,23-8)24-9)31-40(44-35)29-36(46-49(19-4,20-5)21-6)26-34(43-40)27-37(41)45-38(12,13)14/h33-36H,10,16-31H2,1-9,11-15H3/t33-,34+,35-,36-,39-,40+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 757.33 g/mol, XLogP of 11.55, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11803240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).