[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate

C22H38O4Si — CID 101187555

IUPAC[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate
SMILESC/C=C1\[C@H](OC(=O)CC(C)=O)C[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C22H38O4Si/c1-7-17-20(25-21(24)14-16(5)23)15-18-19(12-11-13-22(17,18)6)26-27(8-2,9-3)10-4/h7,18-20H,8-15H2,1-6H3/b17-7+/t18-,19-,20+,22+/m0/s1
InChIKeyZYBBIEQNPDJEHR-LCDWCQHUSA-N
MW394.63 g/mol
LogP5.42
Rot. Bonds8

About [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate

[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate (PubChem CID 101187555) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate
PubChem CID101187555
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate
SMILESC/C=C1\[C@H](OC(=O)CC(C)=O)C[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C22H38O4Si/c1-7-17-20(25-21(24)14-16(5)23)15-18-19(12-11-13-22(17,18)6)26-27(8-2,9-3)10-4/h7,18-20H,8-15H2,1-6H3/b17-7+/t18-,19-,20+,22+/m0/s1
InChIKeyZYBBIEQNPDJEHR-LCDWCQHUSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.42
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 [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate with MolForge

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Related Compounds

[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate
CID 10698098
(3R)-3-[(3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 140609927
[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600533
6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598316
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935610
(3S)-3-[(1R,3aR,4S)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
CID 70991775
7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
CID 140656104
1-[(1S,2R)-1-methyl-2-triethylsilyloxycyclopentyl]pentan-1-one
CID 101364444
4-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanenitrile
CID 174053985
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
methyl (E)-3-[(1S,2R,5R,7R,8R,10S,11S,16R)-8-methoxy-2-methyl-16-triethylsilyloxy-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]prop-2-enoate
CID 134863148

Frequently Asked Questions

What is the IUPAC name of [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate?
The IUPAC name of [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate (CID 101187555) is [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate.
What is the SMILES notation for [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate?
The canonical SMILES for [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate is C/C=C1\[C@H](OC(=O)CC(C)=O)C[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C.
What is the InChIKey of [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate?
The InChIKey is ZYBBIEQNPDJEHR-LCDWCQHUSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-7-17-20(25-21(24)14-16(5)23)15-18-19(12-11-13-22(17,18)6)26-27(8-2,9-3)10-4/h7,18-20H,8-15H2,1-6H3/b17-7+/t18-,19-,20+,22+/m0/s1.
What are the key properties of [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate?
[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate has a molecular weight of 394.63 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate is sourced from PubChem (CID 101187555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).