prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate

C22H42O6Si — CID 102244297

IUPACprop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate
SMILESC=CCOC(=O)C[C@@](C)(O)CCC[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C22H42O6Si/c1-10-14-26-20(24)16-22(7,25)13-11-12-19(27-18(3)23)15-17(2)28-29(8,9)21(4,5)6/h10,17,19,25H,1,11-16H2,2-9H3/t17-,19+,22+/m1/s1
InChIKeyFFVHKPXLEZYTGJ-LZNRXBQRSA-N
MW430.66 g/mol
LogP4.76
Rot. Bonds13

About prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate

prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate (PubChem CID 102244297) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate
PubChem CID102244297
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Nameprop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate
SMILESC=CCOC(=O)C[C@@](C)(O)CCC[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C22H42O6Si/c1-10-14-26-20(24)16-22(7,25)13-11-12-19(27-18(3)23)15-17(2)28-29(8,9)21(4,5)6/h10,17,19,25H,1,11-16H2,2-9H3/t17-,19+,22+/m1/s1
InChIKeyFFVHKPXLEZYTGJ-LZNRXBQRSA-N
XLogP4.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate?
The IUPAC name of prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate (CID 102244297) is prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate.
What is the SMILES notation for prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate?
The canonical SMILES for prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate is C=CCOC(=O)C[C@@](C)(O)CCC[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate?
The InChIKey is FFVHKPXLEZYTGJ-LZNRXBQRSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-10-14-26-20(24)16-22(7,25)13-11-12-19(27-18(3)23)15-17(2)28-29(8,9)21(4,5)6/h10,17,19,25H,1,11-16H2,2-9H3/t17-,19+,22+/m1/s1.
What are the key properties of prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate?
prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate has a molecular weight of 430.66 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoate is sourced from PubChem (CID 102244297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).