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

C25H28O2Si — CID 134852061

IUPAC(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(Cc3ccccc3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H28O2Si/c1-19(28(2,3)22-12-8-5-9-13-22)23-18-27-25(15-14-21(26)16-24(23)25)17-20-10-6-4-7-11-20/h4-15,23-24H,1,16-18H2,2-3H3/t23-,24+,25-/m0/s1
InChIKeyOPDJWWWREFLCMO-GVAUOCQISA-N
MW388.58 g/mol
LogP4.47
Rot. Bonds5

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

(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 134852061) has the molecular formula C25H28O2Si and a molecular weight of 388.58 g/mol. Its IUPAC name is (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID134852061
Molecular FormulaC25H28O2Si
Molecular Weight388.58 g/mol
Exact Mass388.19
IUPAC Name(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(Cc3ccccc3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H28O2Si/c1-19(28(2,3)22-12-8-5-9-13-22)23-18-27-25(15-14-21(26)16-24(23)25)17-20-10-6-4-7-11-20/h4-15,23-24H,1,16-18H2,2-3H3/t23-,24+,25-/m0/s1
InChIKeyOPDJWWWREFLCMO-GVAUOCQISA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 134852061) is (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C([C@@H]1CO[C@]2(Cc3ccccc3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is OPDJWWWREFLCMO-GVAUOCQISA-N. The full InChI is InChI=1S/C25H28O2Si/c1-19(28(2,3)22-12-8-5-9-13-22)23-18-27-25(15-14-21(26)16-24(23)25)17-20-10-6-4-7-11-20/h4-15,23-24H,1,16-18H2,2-3H3/t23-,24+,25-/m0/s1.
What are the key properties of (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 388.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-7a-benzyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 134852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).