(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one

C23H42O5Si — CID 134839992

IUPAC(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(CC(C)=O)CC(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C23H42O5Si/c1-11-12-23(13-17(2)24)14-19(28-29(9,10)21(4,5)6)18(3)22(7,20(23)25)15-27-16-26-8/h11,18-19H,1,12-16H2,2-10H3/t18-,19?,22-,23-/m0/s1
InChIKeyJEGQBZGSWJYXGC-NDCZGEOTSA-N
MW426.67 g/mol
LogP5.15
Rot. Bonds10

About (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one

(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one (PubChem CID 134839992) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one
PubChem CID134839992
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(CC(C)=O)CC(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C23H42O5Si/c1-11-12-23(13-17(2)24)14-19(28-29(9,10)21(4,5)6)18(3)22(7,20(23)25)15-27-16-26-8/h11,18-19H,1,12-16H2,2-10H3/t18-,19?,22-,23-/m0/s1
InChIKeyJEGQBZGSWJYXGC-NDCZGEOTSA-N
XLogP5.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one (CID 134839992) is (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one is C=CC[C@]1(CC(C)=O)CC(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O.
What is the InChIKey of (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one?
The InChIKey is JEGQBZGSWJYXGC-NDCZGEOTSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-11-12-23(13-17(2)24)14-19(28-29(9,10)21(4,5)6)18(3)22(7,20(23)25)15-27-16-26-8/h11,18-19H,1,12-16H2,2-10H3/t18-,19?,22-,23-/m0/s1.
What are the key properties of (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one?
(2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one has a molecular weight of 426.67 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)-2,3-dimethyl-6-(2-oxopropyl)-6-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 134839992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).