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

C20H24O2Si — CID 135062833

IUPAC(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C[C@@]12C=CC(=O)C[C@@H]1[C@H](C(=C)[Si](C)(C)c1ccccc1)CO2
InChIInChI=1S/C20H24O2Si/c1-5-20-12-11-16(21)13-19(20)18(14-22-20)15(2)23(3,4)17-9-7-6-8-10-17/h5-12,18-19H,1-2,13-14H2,3-4H3/t18-,19+,20+/m0/s1
InChIKeyNDOOHHFRXZZNON-XUVXKRRUSA-N
MW324.50 g/mol
LogP3.41
Rot. Bonds4

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

(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 135062833) has the molecular formula C20H24O2Si and a molecular weight of 324.50 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID135062833
Molecular FormulaC20H24O2Si
Molecular Weight324.50 g/mol
Exact Mass324.15
IUPAC Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C[C@@]12C=CC(=O)C[C@@H]1[C@H](C(=C)[Si](C)(C)c1ccccc1)CO2
InChIInChI=1S/C20H24O2Si/c1-5-20-12-11-16(21)13-19(20)18(14-22-20)15(2)23(3,4)17-9-7-6-8-10-17/h5-12,18-19H,1-2,13-14H2,3-4H3/t18-,19+,20+/m0/s1
InChIKeyNDOOHHFRXZZNON-XUVXKRRUSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.41
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-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 135062833) is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-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-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C[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-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is NDOOHHFRXZZNON-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H24O2Si/c1-5-20-12-11-16(21)13-19(20)18(14-22-20)15(2)23(3,4)17-9-7-6-8-10-17/h5-12,18-19H,1-2,13-14H2,3-4H3/t18-,19+,20+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 324.50 g/mol, XLogP of 3.41, 4 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-ethenyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 135062833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).