(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid

C17H30O5Si — CID 11267888

IUPAC(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H30O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,14(20)21-6)17(12,5)13(18)19/h9-10,12H,11H2,1-8H3,(H,18,19)/t12-,16-,17+/m1/s1
InChIKeyYCRXKAGEBISPLZ-JLZZUVOBSA-N
MW342.51 g/mol
LogP3.61
Rot. Bonds4

About (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11267888) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID11267888
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H30O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,14(20)21-6)17(12,5)13(18)19/h9-10,12H,11H2,1-8H3,(H,18,19)/t12-,16-,17+/m1/s1
InChIKeyYCRXKAGEBISPLZ-JLZZUVOBSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 10286407
(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 10308379
Dimethyl 3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 22467099
sodium (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23706001
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23707403
(3aS,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681976
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58681977
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58681978
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 58681992
sodium (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681993
(1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
CID 58681994
sodium (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58681996

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid (CID 11267888) is (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)[C@@]1(C)CC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O.
What is the InChIKey of (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YCRXKAGEBISPLZ-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,14(20)21-6)17(12,5)13(18)19/h9-10,12H,11H2,1-8H3,(H,18,19)/t12-,16-,17+/m1/s1.
What are the key properties of (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 342.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11267888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).