ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate

C22H36O4Si — CID 53343871

IUPACethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate
SMILESC=CC[C@@]12CCC(=O)[C@@](C)(C(=O)OCC)C1=CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-9-14-22-15-13-17(23)21(6,19(24)25-10-2)16(22)11-12-18(22)26-27(7,8)20(3,4)5/h9,11,18H,1,10,12-15H2,2-8H3/t18-,21+,22-/m1/s1
InChIKeyJQZKHCMTPCVXSE-BVYCBKJFSA-N
MW392.61 g/mol
LogP5.20
Rot. Bonds6

About ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate

ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate (PubChem CID 53343871) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate
PubChem CID53343871
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Nameethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate
SMILESC=CC[C@@]12CCC(=O)[C@@](C)(C(=O)OCC)C1=CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-9-14-22-15-13-17(23)21(6,19(24)25-10-2)16(22)11-12-18(22)26-27(7,8)20(3,4)5/h9,11,18H,1,10,12-15H2,2-8H3/t18-,21+,22-/m1/s1
InChIKeyJQZKHCMTPCVXSE-BVYCBKJFSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
CID 134835025
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811
tert-butyl (1S,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013813
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
methyl (5R)-2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
CID 175527406
Methyl 2-hex-1-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
CID 175527407
methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
CID 175527408

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate?
The IUPAC name of ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate (CID 53343871) is ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate.
What is the SMILES notation for ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate?
The canonical SMILES for ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate is C=CC[C@@]12CCC(=O)[C@@](C)(C(=O)OCC)C1=CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate?
The InChIKey is JQZKHCMTPCVXSE-BVYCBKJFSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-9-14-22-15-13-17(23)21(6,19(24)25-10-2)16(22)11-12-18(22)26-27(7,8)20(3,4)5/h9,11,18H,1,10,12-15H2,2-8H3/t18-,21+,22-/m1/s1.
What are the key properties of ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate?
ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate has a molecular weight of 392.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate is sourced from PubChem (CID 53343871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).