(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one

C26H50O4Si2 — CID 11755023

IUPAC(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O/C(=C\C)O[Si](C)(C)C)C(=C)C
InChIInChI=1S/C26H50O4Si2/c1-16-19(5)25(30-32(14,15)26(8,9)10)21(7)23(27)20(6)24(18(3)4)28-22(17-2)29-31(11,12)13/h17,20-21,24-25H,3,5,16H2,1-2,4,6-15H3/b22-17+/t20-,21+,24-,25+/m0/s1
InChIKeyQQOQREWJCITAMU-RYOVDBFTSA-N
MW482.85 g/mol
LogP7.86
Rot. Bonds13

About (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one

(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one (PubChem CID 11755023) has the molecular formula C26H50O4Si2 and a molecular weight of 482.85 g/mol. Its IUPAC name is (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one.

Molecular Properties

Compound Name(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
PubChem CID11755023
Molecular FormulaC26H50O4Si2
Molecular Weight482.85 g/mol
Exact Mass482.32
IUPAC Name(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O/C(=C\C)O[Si](C)(C)C)C(=C)C
InChIInChI=1S/C26H50O4Si2/c1-16-19(5)25(30-32(14,15)26(8,9)10)21(7)23(27)20(6)24(18(3)4)28-22(17-2)29-31(11,12)13/h17,20-21,24-25H,3,5,16H2,1-2,4,6-15H3/b22-17+/t20-,21+,24-,25+/m0/s1
InChIKeyQQOQREWJCITAMU-RYOVDBFTSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one with MolForge

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Related Compounds

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
CID 10319408
(3R,4R,6S,7S)-2,4,6-trimethyl-8-methylidene-7-trimethylsilyloxy-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
CID 10026284
[(2E,4R,5R,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11527553
[(2E,4R,5S,7R,8R,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11585524
[(2E,4S,5S,7R,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11707312
[(2E,4S,5R,7S,8R,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11721627

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one?
The IUPAC name of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one (CID 11755023) is (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one.
What is the SMILES notation for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one?
The canonical SMILES for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O/C(=C\C)O[Si](C)(C)C)C(=C)C.
What is the InChIKey of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one?
The InChIKey is QQOQREWJCITAMU-RYOVDBFTSA-N. The full InChI is InChI=1S/C26H50O4Si2/c1-16-19(5)25(30-32(14,15)26(8,9)10)21(7)23(27)20(6)24(18(3)4)28-22(17-2)29-31(11,12)13/h17,20-21,24-25H,3,5,16H2,1-2,4,6-15H3/b22-17+/t20-,21+,24-,25+/m0/s1.
What are the key properties of (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one?
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one has a molecular weight of 482.85 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one is sourced from PubChem (CID 11755023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).