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

C20H32O3Si — CID 162786783

IUPAC(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one
SMILESCC1OC1C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3Si/c1-13-17(22-13)12-20(5)11-10-15(21)18-14(20)8-9-16(18)23-24(6,7)19(2,3)4/h10-11,13,16-17H,8-9,12H2,1-7H3/t13?,16-,17?,20+/m1/s1
InChIKeyDICOPEXZVRSEJT-PMGSDFOBSA-N
MW348.56 g/mol
LogP4.79
Rot. Bonds4

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

(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one (PubChem CID 162786783) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one
PubChem CID162786783
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one
SMILESCC1OC1C[C@]1(C)C=CC(=O)C2=C1CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O3Si/c1-13-17(22-13)12-20(5)11-10-15(21)18-14(20)8-9-16(18)23-24(6,7)19(2,3)4/h10-11,13,16-17H,8-9,12H2,1-7H3/t13?,16-,17?,20+/m1/s1
InChIKeyDICOPEXZVRSEJT-PMGSDFOBSA-N
XLogP4.79
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.79
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'}

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Launch Full Analysis

Related Compounds

(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
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-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786827
(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
(5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
CID 11155419
(3Z,7E,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
CID 11235835
(5R,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
CID 11259728
(3E,7E,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
CID 11373864
(3E,7E,11S,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
CID 11407835
(5R,6R)-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienyl]-3-ethoxy-5,6-dimethyl-6-(3-methylbut-3-enyl)cyclohex-2-en-1-one
CID 11488352
(3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
CID 42616334

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one?
The IUPAC name of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one (CID 162786783) is (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-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-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one is CC1OC1C[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-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one?
The InChIKey is DICOPEXZVRSEJT-PMGSDFOBSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-13-17(22-13)12-20(5)11-10-15(21)18-14(20)8-9-16(18)23-24(6,7)19(2,3)4/h10-11,13,16-17H,8-9,12H2,1-7H3/t13?,16-,17?,20+/m1/s1.
What are the key properties of (3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one?
(3R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one has a molecular weight of 348.56 g/mol, XLogP of 4.79, 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-methyl-7-[(3-methyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).