methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate

C14H26O4Si — CID 46853870

IUPACmethyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-11-9-7-8-10-14(11,16)12(15)17-4/h8,10-11,16H,7,9H2,1-6H3/t11-,14-/m0/s1
InChIKeyURVIGJNMXFBBET-FZMZJTMJSA-N
MW286.44 g/mol
LogP2.63
Rot. Bonds3

About methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate

methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate (PubChem CID 46853870) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
PubChem CID46853870
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-11-9-7-8-10-14(11,16)12(15)17-4/h8,10-11,16H,7,9H2,1-6H3/t11-,14-/m0/s1
InChIKeyURVIGJNMXFBBET-FZMZJTMJSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.63
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

methyl (1S)-1-hydroxy-2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohex-2-ene-1-carboxylate
CID 14924829
methyl (1S)-1-hydroxy-2-[(1S,2S)-2-trimethylsilyloxycyclohexyl]oxycyclohex-2-ene-1-carboxylate
CID 14924830
methyl (1S,6R)-1,6-dihydroxycyclohex-2-ene-1-carboxylate
CID 45140483
methyl (1S,2R)-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 53243687
methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 101805683
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 10741419
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 11358143
dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
CID 11405212
Methyl 2-methoxy-2-(1-trimethylsilyloxycyclohex-2-en-1-yl)acetate
CID 11471277
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
CID 11483486
9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate
CID 71764469
Methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
CID 75097110

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate (CID 46853870) is methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(O)C=CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is URVIGJNMXFBBET-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-11-9-7-8-10-14(11,16)12(15)17-4/h8,10-11,16H,7,9H2,1-6H3/t11-,14-/m0/s1.
What are the key properties of methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate?
methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 286.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 46853870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).