(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one

C20H36O3Si2 — CID 132503549

IUPAC(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one
SMILESC#CC1=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36O3Si2/c1-12-15-13-16(21)18(23-25(10,11)20(5,6)7)17(14-15)22-24(8,9)19(2,3)4/h1,13,17-18H,14H2,2-11H3/t17-,18-/m1/s1
InChIKeyYORBQDMIPLCTLL-QZTJIDSGSA-N
MW380.68 g/mol
LogP5.30
Rot. Bonds4

About (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one

(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one (PubChem CID 132503549) has the molecular formula C20H36O3Si2 and a molecular weight of 380.68 g/mol. Its IUPAC name is (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one
PubChem CID132503549
Molecular FormulaC20H36O3Si2
Molecular Weight380.68 g/mol
Exact Mass380.22
IUPAC Name(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one
SMILESC#CC1=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36O3Si2/c1-12-15-13-16(21)18(23-25(10,11)20(5,6)7)17(14-15)22-24(8,9)19(2,3)4/h1,13,17-18H,14H2,2-11H3/t17-,18-/m1/s1
InChIKeyYORBQDMIPLCTLL-QZTJIDSGSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.68
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-one
CID 10939069
(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 100939559
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one
CID 102229156

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one (CID 132503549) is (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one is C#CC1=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one?
The InChIKey is YORBQDMIPLCTLL-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H36O3Si2/c1-12-15-13-16(21)18(23-25(10,11)20(5,6)7)17(14-15)22-24(8,9)19(2,3)4/h1,13,17-18H,14H2,2-11H3/t17-,18-/m1/s1.
What are the key properties of (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one?
(5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one has a molecular weight of 380.68 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-ethynylcyclohex-2-en-1-one is sourced from PubChem (CID 132503549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).