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

C21H34O2Si — CID 162786780

IUPAC(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one
SMILESCC(C)=CC[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O2Si/c1-15(2)11-13-21(6)14-12-17(22)19-16(21)9-10-18(19)23-24(7,8)20(3,4)5/h11-12,14,18H,9-10,13H2,1-8H3/t18-,21-/m1/s1
InChIKeyYOXACGVWIJEJTG-WIYYLYMNSA-N
MW346.59 g/mol
LogP5.97
Rot. Bonds4

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

(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one (PubChem CID 162786780) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one
PubChem CID162786780
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one
SMILESCC(C)=CC[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O2Si/c1-15(2)11-13-21(6)14-12-17(22)19-16(21)9-10-18(19)23-24(7,8)20(3,4)5/h11-12,14,18H,9-10,13H2,1-8H3/t18-,21-/m1/s1
InChIKeyYOXACGVWIJEJTG-WIYYLYMNSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.97
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)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one?
The IUPAC name of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one (CID 162786780) is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one.
What is the SMILES notation for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one is CC(C)=CC[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)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one?
The InChIKey is YOXACGVWIJEJTG-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-15(2)11-13-21(6)14-12-17(22)19-16(21)9-10-18(19)23-24(7,8)20(3,4)5/h11-12,14,18H,9-10,13H2,1-8H3/t18-,21-/m1/s1.
What are the key properties of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one?
(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one has a molecular weight of 346.59 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).