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

C21H28O2Si — CID 132565897

IUPAC(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C(C)C)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H28O2Si/c1-15(2)21-12-11-17(22)13-20(21)19(14-23-21)16(3)24(4,5)18-9-7-6-8-10-18/h6-12,15,19-20H,3,13-14H2,1-2,4-5H3/t19-,20+,21-/m0/s1
InChIKeyHTGDCOHQLAVYTE-HBMCJLEFSA-N
MW340.54 g/mol
LogP3.88
Rot. Bonds4

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

(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 132565897) has the molecular formula C21H28O2Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID132565897
Molecular FormulaC21H28O2Si
Molecular Weight340.54 g/mol
Exact Mass340.19
IUPAC Name(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C(C)C)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H28O2Si/c1-15(2)21-12-11-17(22)13-20(21)19(14-23-21)16(3)24(4,5)18-9-7-6-8-10-18/h6-12,15,19-20H,3,13-14H2,1-2,4-5H3/t19-,20+,21-/m0/s1
InChIKeyHTGDCOHQLAVYTE-HBMCJLEFSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.88
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)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 132565897) is (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-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-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C([C@@H]1CO[C@]2(C(C)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-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is HTGDCOHQLAVYTE-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H28O2Si/c1-15(2)21-12-11-17(22)13-20(21)19(14-23-21)16(3)24(4,5)18-9-7-6-8-10-18/h6-12,15,19-20H,3,13-14H2,1-2,4-5H3/t19-,20+,21-/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 340.54 g/mol, XLogP of 3.88, 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-propan-2-yl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 132565897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).