(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one

C20H32O2Si — CID 162786860

IUPAC(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESC/C=C/C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2Si/c1-8-9-13-20(5)14-12-16(21)18-15(20)10-11-17(18)22-23(6,7)19(2,3)4/h8-9,12,14,17H,10-11,13H2,1-7H3/b9-8+/t17-,20-/m1/s1
InChIKeyILUHKJOFKLQCNF-DBHZWCICSA-N
MW332.56 g/mol
LogP5.58
Rot. Bonds4

About (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one

(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one (PubChem CID 162786860) has the molecular formula C20H32O2Si and a molecular weight of 332.56 g/mol. Its IUPAC name is (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one
PubChem CID162786860
Molecular FormulaC20H32O2Si
Molecular Weight332.56 g/mol
Exact Mass332.22
IUPAC Name(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESC/C=C/C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2Si/c1-8-9-13-20(5)14-12-16(21)18-15(20)10-11-17(18)22-23(6,7)19(2,3)4/h8-9,12,14,17H,10-11,13H2,1-7H3/b9-8+/t17-,20-/m1/s1
InChIKeyILUHKJOFKLQCNF-DBHZWCICSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.58
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 (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one?
The IUPAC name of (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one (CID 162786860) is (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one.
What is the SMILES notation for (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one is C/C=C/C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one?
The InChIKey is ILUHKJOFKLQCNF-DBHZWCICSA-N. The full InChI is InChI=1S/C20H32O2Si/c1-8-9-13-20(5)14-12-16(21)18-15(20)10-11-17(18)22-23(6,7)19(2,3)4/h8-9,12,14,17H,10-11,13H2,1-7H3/b9-8+/t17-,20-/m1/s1.
What are the key properties of (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one?
(3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one has a molecular weight of 332.56 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-[(E)-but-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).