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

C21H26O2Si — CID 132565898

IUPAC(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@@]12C=CC(=O)C[C@@H]1[C@H](C(=C)[Si](C)(C)c1ccccc1)CO2
InChIInChI=1S/C21H26O2Si/c1-5-12-21-13-11-17(22)14-20(21)19(15-23-21)16(2)24(3,4)18-9-7-6-8-10-18/h5-11,13,19-20H,1-2,12,14-15H2,3-4H3/t19-,20+,21+/m0/s1
InChIKeyYFNWXSYBPAZSOT-PWRODBHTSA-N
MW338.52 g/mol
LogP3.80
Rot. Bonds5

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

(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 132565898) has the molecular formula C21H26O2Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID132565898
Molecular FormulaC21H26O2Si
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=CC[C@@]12C=CC(=O)C[C@@H]1[C@H](C(=C)[Si](C)(C)c1ccccc1)CO2
InChIInChI=1S/C21H26O2Si/c1-5-12-21-13-11-17(22)14-20(21)19(15-23-21)16(2)24(3,4)18-9-7-6-8-10-18/h5-11,13,19-20H,1-2,12,14-15H2,3-4H3/t19-,20+,21+/m0/s1
InChIKeyYFNWXSYBPAZSOT-PWRODBHTSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 132565898) is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-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-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=CC[C@@]12C=CC(=O)C[C@@H]1[C@H](C(=C)[Si](C)(C)c1ccccc1)CO2.
What is the InChIKey of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is YFNWXSYBPAZSOT-PWRODBHTSA-N. The full InChI is InChI=1S/C21H26O2Si/c1-5-12-21-13-11-17(22)14-20(21)19(15-23-21)16(2)24(3,4)18-9-7-6-8-10-18/h5-11,13,19-20H,1-2,12,14-15H2,3-4H3/t19-,20+,21+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 338.52 g/mol, XLogP of 3.80, 5 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-prop-2-enyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 132565898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).