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

C17H30O5Si — CID 58681994

IUPAC(1S,2S,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-/m0/s1
InChIKeyYCRXKAGEBISPLZ-VUCTXSBTSA-N
MW342.51 g/mol
LogP3.61
Rot. Bonds4

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

(1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 58681994) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID58681994
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(1S,2S,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-/m0/s1
InChIKeyYCRXKAGEBISPLZ-VUCTXSBTSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid (CID 58681994) is (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S,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,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YCRXKAGEBISPLZ-VUCTXSBTSA-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-/m0/s1.
What are the key properties of (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,2S,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,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58681994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).