prop-2-enyl 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

C39H76O7Si3 — CID 11388559

IUPACprop-2-enyl 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=CCOC(=O)C[C@H]1C[C@H](O[Si](CC)(CC)CC)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C39H76O7Si3/c1-14-24-41-37(40)27-34-26-36(45-48(18-5,19-6)20-7)29-39(43-34)31-38(13,46-49(21-8,22-9)23-10)28-35(44-39)25-32(11)33(12)30-42-47(15-2,16-3)17-4/h14,33-36H,1,11,15-31H2,2-10,12-13H3/t33-,34+,35-,36-,38-,39+/m0/s1
InChIKeyBSKKKOCBVILDRM-CBGPMYCUSA-N
MW741.29 g/mol
LogP10.94
Rot. Bonds23

About prop-2-enyl 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

prop-2-enyl 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 11388559) has the molecular formula C39H76O7Si3 and a molecular weight of 741.29 g/mol. Its IUPAC name is prop-2-enyl 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 Nameprop-2-enyl 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 CID11388559
Molecular FormulaC39H76O7Si3
Molecular Weight741.29 g/mol
Exact Mass740.49
IUPAC Nameprop-2-enyl 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=CCOC(=O)C[C@H]1C[C@H](O[Si](CC)(CC)CC)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C39H76O7Si3/c1-14-24-41-37(40)27-34-26-36(45-48(18-5,19-6)20-7)29-39(43-34)31-38(13,46-49(21-8,22-9)23-10)28-35(44-39)25-32(11)33(12)30-42-47(15-2,16-3)17-4/h14,33-36H,1,11,15-31H2,2-10,12-13H3/t33-,34+,35-,36-,38-,39+/m0/s1
InChIKeyBSKKKOCBVILDRM-CBGPMYCUSA-N
XLogP10.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 510.94
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 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 prop-2-enyl 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 11388559) is prop-2-enyl 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 prop-2-enyl 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 prop-2-enyl 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=CCOC(=O)C[C@H]1C[C@H](O[Si](CC)(CC)CC)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1.
What is the InChIKey of prop-2-enyl 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 BSKKKOCBVILDRM-CBGPMYCUSA-N. The full InChI is InChI=1S/C39H76O7Si3/c1-14-24-41-37(40)27-34-26-36(45-48(18-5,19-6)20-7)29-39(43-34)31-38(13,46-49(21-8,22-9)23-10)28-35(44-39)25-32(11)33(12)30-42-47(15-2,16-3)17-4/h14,33-36H,1,11,15-31H2,2-10,12-13H3/t33-,34+,35-,36-,38-,39+/m0/s1.
What are the key properties of prop-2-enyl 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?
prop-2-enyl 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 741.29 g/mol, XLogP of 10.94, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 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 11388559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).