(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one

C39H72O6Si2 — CID 165020720

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.CC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H38O3Si.C18H34O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7;1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h16-17,19H,1,11-13H2,2-10H3;14-15H,9-12H2,1-8H3/t16-,17+,19-,21+;14-,15+,18+/m00/s1
InChIKeyLCPYNKWEPJIZJM-REPBELHVSA-N
MW693.17 g/mol
LogP10.30
Rot. Bonds11

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 165020720) has the molecular formula C39H72O6Si2 and a molecular weight of 693.17 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID165020720
Molecular FormulaC39H72O6Si2
Molecular Weight693.17 g/mol
Exact Mass692.49
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.CC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H38O3Si.C18H34O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7;1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h16-17,19H,1,11-13H2,2-10H3;14-15H,9-12H2,1-8H3/t16-,17+,19-,21+;14-,15+,18+/m00/s1
InChIKeyLCPYNKWEPJIZJM-REPBELHVSA-N
XLogP10.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.17
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 165020720) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.CC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is LCPYNKWEPJIZJM-REPBELHVSA-N. The full InChI is InChI=1S/C21H38O3Si.C18H34O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7;1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h16-17,19H,1,11-13H2,2-10H3;14-15H,9-12H2,1-8H3/t16-,17+,19-,21+;14-,15+,18+/m00/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 693.17 g/mol, XLogP of 10.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 165020720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).