methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate

C20H40O6Si2 — CID 10741419

IUPACmethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-18(2,3)27(8,9)25-14-12-13-15(21)20(23,17(22)24-7)16(14)26-28(10,11)19(4,5)6/h12-16,21,23H,1-11H3/t14-,15?,16-,20?/m0/s1
InChIKeySBVNXGYUUUACRC-DQLYFJKKSA-N
MW432.71 g/mol
LogP3.60
Rot. Bonds5

About methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate

methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate (PubChem CID 10741419) has the molecular formula C20H40O6Si2 and a molecular weight of 432.71 g/mol. Its IUPAC name is methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
PubChem CID10741419
Molecular FormulaC20H40O6Si2
Molecular Weight432.71 g/mol
Exact Mass432.24
IUPAC Namemethyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-18(2,3)27(8,9)25-14-12-13-15(21)20(23,17(22)24-7)16(14)26-28(10,11)19(4,5)6/h12-16,21,23H,1-11H3/t14-,15?,16-,20?/m0/s1
InChIKeySBVNXGYUUUACRC-DQLYFJKKSA-N
XLogP3.60
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R,4S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11091533
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
ethyl (1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylcyclopent-2-ene-1-carboxylate
CID 135040457
methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 58682000
methyl (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 90727131
dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
CID 11405212
Methyl 2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 21041692
ethyl (1S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-3-ene-1-carboxylate
CID 46183057
methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
CID 46853870
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
[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate
CID 101220200
dimethyl (1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
CID 101555235

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate (CID 10741419) is methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate is COC(=O)C1(O)C(O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is SBVNXGYUUUACRC-DQLYFJKKSA-N. The full InChI is InChI=1S/C20H40O6Si2/c1-18(2,3)27(8,9)25-14-12-13-15(21)20(23,17(22)24-7)16(14)26-28(10,11)19(4,5)6/h12-16,21,23H,1-11H3/t14-,15?,16-,20?/m0/s1.
What are the key properties of methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate?
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 432.71 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10741419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).