methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate

C15H28O4Si — CID 102399498

IUPACmethyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O4Si/c1-11-8-9-15(17,13(16)18-5)10-12(11)19-20(6,7)14(2,3)4/h8,12,17H,9-10H2,1-7H3/t12-,15-/m1/s1
InChIKeySXXDYQSCUCXROC-IUODEOHRSA-N
MW300.47 g/mol
LogP3.02
Rot. Bonds3

About methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate

methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 102399498) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID102399498
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Namemethyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O4Si/c1-11-8-9-15(17,13(16)18-5)10-12(11)19-20(6,7)14(2,3)4/h8,12,17H,9-10H2,1-7H3/t12-,15-/m1/s1
InChIKeySXXDYQSCUCXROC-IUODEOHRSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.02
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'}

Analyze methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-hydroxyacetate
CID 23631401
ethyl (1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylcyclopent-2-ene-1-carboxylate
CID 135040457
Methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141081154
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
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
CID 11483486
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 11824776
methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
CID 46853870
(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350592
(1S,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350593
(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350595
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 102350607

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate (CID 102399498) is methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(O)CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is SXXDYQSCUCXROC-IUODEOHRSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-11-8-9-15(17,13(16)18-5)10-12(11)19-20(6,7)14(2,3)4/h8,12,17H,9-10H2,1-7H3/t12-,15-/m1/s1.
What are the key properties of methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 300.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).