(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one

C20H26O2Si — CID 132565896

IUPAC(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESC=C([C@@H]1CC[C@]2(OC)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O2Si/c1-15(23(3,4)17-8-6-5-7-9-17)18-11-13-20(22-2)12-10-16(21)14-19(18)20/h5-10,12,18-19H,1,11,13-14H2,2-4H3/t18-,19+,20+/m0/s1
InChIKeyYKBRFVLZGBLGPP-XUVXKRRUSA-N
MW326.51 g/mol
LogP3.64
Rot. Bonds4

About (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one

(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one (PubChem CID 132565896) has the molecular formula C20H26O2Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one
PubChem CID132565896
Molecular FormulaC20H26O2Si
Molecular Weight326.51 g/mol
Exact Mass326.17
IUPAC Name(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESC=C([C@@H]1CC[C@]2(OC)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H26O2Si/c1-15(23(3,4)17-8-6-5-7-9-17)18-11-13-20(22-2)12-10-16(21)14-19(18)20/h5-10,12,18-19H,1,11,13-14H2,2-4H3/t18-,19+,20+/m0/s1
InChIKeyYKBRFVLZGBLGPP-XUVXKRRUSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.64
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 (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one?
The IUPAC name of (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one (CID 132565896) is (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one is C=C([C@@H]1CC[C@]2(OC)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one?
The InChIKey is YKBRFVLZGBLGPP-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H26O2Si/c1-15(23(3,4)17-8-6-5-7-9-17)18-11-13-20(22-2)12-10-16(21)14-19(18)20/h5-10,12,18-19H,1,11,13-14H2,2-4H3/t18-,19+,20+/m0/s1.
What are the key properties of (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one?
(3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one has a molecular weight of 326.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methoxy-2,3,3a,4-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 132565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).