prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate

C36H68O10Si2 — CID 11468203

IUPACprop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
SMILESC=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](C=O)O2)(OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O10Si2/c1-17-18-42-31(38)21-27(45-47(13,14)32(2,3)4)19-26-20-30(46-48(15,16)33(5,6)7)34(8,9)36(41-12,44-26)24-28-22-35(39-10,40-11)23-29(25-37)43-28/h17,25-30H,1,18-24H2,2-16H3/t26-,27-,28+,29-,30+,36+/m1/s1
InChIKeyIUPHUAHLNHTWGS-DAVXFDPZSA-N
MW717.10 g/mol
LogP7.56
Rot. Bonds16

About prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate

prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate (PubChem CID 11468203) has the molecular formula C36H68O10Si2 and a molecular weight of 717.10 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
PubChem CID11468203
Molecular FormulaC36H68O10Si2
Molecular Weight717.10 g/mol
Exact Mass716.44
IUPAC Nameprop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
SMILESC=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](C=O)O2)(OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O10Si2/c1-17-18-42-31(38)21-27(45-47(13,14)32(2,3)4)19-26-20-30(46-48(15,16)33(5,6)7)34(8,9)36(41-12,44-26)24-28-22-35(39-10,40-11)23-29(25-37)43-28/h17,25-30H,1,18-24H2,2-16H3/t26-,27-,28+,29-,30+,36+/m1/s1
InChIKeyIUPHUAHLNHTWGS-DAVXFDPZSA-N
XLogP7.56
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?
The IUPAC name of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate (CID 11468203) is prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate.
What is the SMILES notation for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?
The canonical SMILES for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate is C=CCOC(=O)C[C@@H](C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2CC(OC)(OC)C[C@H](C=O)O2)(OC)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?
The InChIKey is IUPHUAHLNHTWGS-DAVXFDPZSA-N. The full InChI is InChI=1S/C36H68O10Si2/c1-17-18-42-31(38)21-27(45-47(13,14)32(2,3)4)19-26-20-30(46-48(15,16)33(5,6)7)34(8,9)36(41-12,44-26)24-28-22-35(39-10,40-11)23-29(25-37)43-28/h17,25-30H,1,18-24H2,2-16H3/t26-,27-,28+,29-,30+,36+/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate?
prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate has a molecular weight of 717.10 g/mol, XLogP of 7.56, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate is sourced from PubChem (CID 11468203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).