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

C21H34O3Si — CID 162786827

IUPAC(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESCC1(C)OC1C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-19(2,3)25(7,8)24-16-10-9-14-18(16)15(22)11-12-21(14,6)13-17-20(4,5)23-17/h11-12,16-17H,9-10,13H2,1-8H3/t16-,17?,21+/m1/s1
InChIKeyKXMZXPVFAWNNPC-PQLKOCLTSA-N
MW362.59 g/mol
LogP5.18
Rot. Bonds4

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

(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one (PubChem CID 162786827) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
PubChem CID162786827
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESCC1(C)OC1C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-19(2,3)25(7,8)24-16-10-9-14-18(16)15(22)11-12-21(14,6)13-17-20(4,5)23-17/h11-12,16-17H,9-10,13H2,1-8H3/t16-,17?,21+/m1/s1
InChIKeyKXMZXPVFAWNNPC-PQLKOCLTSA-N
XLogP5.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-((3-methyloxiran-2-yl)methyl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786783
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
(4R,5S)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-2,5-dimethylcyclopent-2-en-1-one
CID 101551315

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The IUPAC name of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one (CID 162786827) is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one.
What is the SMILES notation for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one is CC1(C)OC1C[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-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The InChIKey is KXMZXPVFAWNNPC-PQLKOCLTSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-19(2,3)25(7,8)24-16-10-9-14-18(16)15(22)11-12-21(14,6)13-17-20(4,5)23-17/h11-12,16-17H,9-10,13H2,1-8H3/t16-,17?,21+/m1/s1.
What are the key properties of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one has a molecular weight of 362.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).