(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid

C17H30O6Si — CID 90939546

IUPAC(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid
SMILESCOC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OO
InChIInChI=1S/C17H30O6Si/c1-15(2,3)24(7,8)23-12-10-9-11-16(4,13(18)22-20)17(12,5)14(19)21-6/h9-10,12,20H,11H2,1-8H3/t12-,16-,17+/m1/s1
InChIKeyNOKGHMCAUHWADO-JLZZUVOBSA-N
MW358.51 g/mol
LogP3.54
Rot. Bonds4

About (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid

(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid (PubChem CID 90939546) has the molecular formula C17H30O6Si and a molecular weight of 358.51 g/mol. Its IUPAC name is (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid.

Molecular Properties

Compound Name(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid
PubChem CID90939546
Molecular FormulaC17H30O6Si
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid
SMILESCOC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OO
InChIInChI=1S/C17H30O6Si/c1-15(2,3)24(7,8)23-12-10-9-11-16(4,13(18)22-20)17(12,5)14(19)21-6/h9-10,12,20H,11H2,1-8H3/t12-,16-,17+/m1/s1
InChIKeyNOKGHMCAUHWADO-JLZZUVOBSA-N
XLogP3.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid?
The IUPAC name of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid (CID 90939546) is (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid.
What is the SMILES notation for (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid?
The canonical SMILES for (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid is COC(=O)[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)C(=O)OO.
What is the InChIKey of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid?
The InChIKey is NOKGHMCAUHWADO-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H30O6Si/c1-15(2,3)24(7,8)23-12-10-9-11-16(4,13(18)22-20)17(12,5)14(19)21-6/h9-10,12,20H,11H2,1-8H3/t12-,16-,17+/m1/s1.
What are the key properties of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid?
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid has a molecular weight of 358.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboperoxoic acid is sourced from PubChem (CID 90939546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).