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

C21H27IO2Si — CID 132565889

IUPAC(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(CCCI)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H27IO2Si/c1-16(25(2,3)18-8-5-4-6-9-18)19-15-24-21(11-7-13-22)12-10-17(23)14-20(19)21/h4-6,8-10,12,19-20H,1,7,11,13-15H2,2-3H3/t19-,20+,21+/m0/s1
InChIKeyCORNPNQZMJYHBV-PWRODBHTSA-N
MW466.44 g/mol
LogP4.44
Rot. Bonds6

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

(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 132565889) has the molecular formula C21H27IO2Si and a molecular weight of 466.44 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID132565889
Molecular FormulaC21H27IO2Si
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(CCCI)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H27IO2Si/c1-16(25(2,3)18-8-5-4-6-9-18)19-15-24-21(11-7-13-22)12-10-17(23)14-20(19)21/h4-6,8-10,12,19-20H,1,7,11,13-15H2,2-3H3/t19-,20+,21+/m0/s1
InChIKeyCORNPNQZMJYHBV-PWRODBHTSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 132565889) is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-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-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C([C@@H]1CO[C@]2(CCCI)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-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is CORNPNQZMJYHBV-PWRODBHTSA-N. The full InChI is InChI=1S/C21H27IO2Si/c1-16(25(2,3)18-8-5-4-6-9-18)19-15-24-21(11-7-13-22)12-10-17(23)14-20(19)21/h4-6,8-10,12,19-20H,1,7,11,13-15H2,2-3H3/t19-,20+,21+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 466.44 g/mol, XLogP of 4.44, 6 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-(3-iodopropyl)-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 132565889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).