(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one

C20H36O4Si — CID 102306213

IUPAC(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C20H36O4Si/c1-10-11-16-12-17(24-25(8,9)19(3,4)5)15(2)20(6,18(16)21)13-23-14-22-7/h10,12,15,17H,1,11,13-14H2,2-9H3/t15-,17+,20-/m0/s1
InChIKeySTGPAVQFPIOEOS-VPWXQRGCSA-N
MW368.59 g/mol
LogP4.72
Rot. Bonds8

About (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one

(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one (PubChem CID 102306213) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
PubChem CID102306213
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O
InChIInChI=1S/C20H36O4Si/c1-10-11-16-12-17(24-25(8,9)19(3,4)5)15(2)20(6,18(16)21)13-23-14-22-7/h10,12,15,17H,1,11,13-14H2,2-9H3/t15-,17+,20-/m0/s1
InChIKeySTGPAVQFPIOEOS-VPWXQRGCSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one (CID 102306213) is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one is C=CCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@](C)(COCOC)C1=O.
What is the InChIKey of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is STGPAVQFPIOEOS-VPWXQRGCSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-10-11-16-12-17(24-25(8,9)19(3,4)5)15(2)20(6,18(16)21)13-23-14-22-7/h10,12,15,17H,1,11,13-14H2,2-9H3/t15-,17+,20-/m0/s1.
What are the key properties of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one?
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 368.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 102306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).