(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

C19H24O2Si — CID 132565886

IUPAC(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C19H24O2Si/c1-14(22(3,4)16-8-6-5-7-9-16)17-13-21-19(2)11-10-15(20)12-18(17)19/h5-11,17-18H,1,12-13H2,2-4H3/t17-,18+,19+/m0/s1
InChIKeyZTOHXPIGGXFKJR-IPMKNSEASA-N
MW312.48 g/mol
LogP3.25
Rot. Bonds3

About (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 132565886) has the molecular formula C19H24O2Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID132565886
Molecular FormulaC19H24O2Si
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C19H24O2Si/c1-14(22(3,4)16-8-6-5-7-9-16)17-13-21-19(2)11-10-15(20)12-18(17)19/h5-11,17-18H,1,12-13H2,2-4H3/t17-,18+,19+/m0/s1
InChIKeyZTOHXPIGGXFKJR-IPMKNSEASA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393192
(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 122393196
(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393193
(3E,3aR,7aR)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393199
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 132565889
(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 132565896
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 132565897
(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 134842665
(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 134852061
(3E,3aS,7aS)-7a-methyl-3-[(4-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 134947682
(3Z,3aS,7aS)-3-benzylidene-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4-dihydro-1-benzofuran-5-one
CID 134960284
(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one
CID 134960487

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 132565886) is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C([C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is ZTOHXPIGGXFKJR-IPMKNSEASA-N. The full InChI is InChI=1S/C19H24O2Si/c1-14(22(3,4)16-8-6-5-7-9-16)17-13-21-19(2)11-10-15(20)12-18(17)19/h5-11,17-18H,1,12-13H2,2-4H3/t17-,18+,19+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 312.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 132565886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).