methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate

C14H26O5Si — CID 11483486

IUPACmethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(5,6)19-14(12(17)18-4)8-7-10(15)11(16)9-14/h7-8,10-11,15-16H,9H2,1-6H3/t10-,11-,14+/m1/s1
InChIKeyACBSZMSAVMKVJJ-GYSYKLTISA-N
MW302.44 g/mol
LogP1.60
Rot. Bonds3

About methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate

methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 11483486) has the molecular formula C14H26O5Si and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
PubChem CID11483486
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(5,6)19-14(12(17)18-4)8-7-10(15)11(16)9-14/h7-8,10-11,15-16H,9H2,1-6H3/t10-,11-,14+/m1/s1
InChIKeyACBSZMSAVMKVJJ-GYSYKLTISA-N
XLogP1.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
CID 11121013
methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 146170276
methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5-dihydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 10639143
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryloxy-5-hydroxycyclohex-2-ene-1-carboxylate
CID 21720128
(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 11300222
(1S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 57759032
(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 57759034
methyl (1R,4R,5R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
CID 57759055
(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 58942081
methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
CID 70990451

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate (CID 11483486) is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](O)[C@H](O)C1.
What is the InChIKey of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is ACBSZMSAVMKVJJ-GYSYKLTISA-N. The full InChI is InChI=1S/C14H26O5Si/c1-13(2,3)20(5,6)19-14(12(17)18-4)8-7-10(15)11(16)9-14/h7-8,10-11,15-16H,9H2,1-6H3/t10-,11-,14+/m1/s1.
What are the key properties of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11483486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).