methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate

C21H42O5Si2 — CID 70256981

IUPACmethyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC(O[Si](C)(C)C(C)(C)C)C(O)(O[Si](C)(C)C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C21H42O5Si2/c1-15-13-17(25-27(9,10)19(2,3)4)21(23,14-16(15)18(22)24-8)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3
InChIKeyHQGSASQKMLZPJV-UHFFFAOYSA-N
MW430.73 g/mol
LogP5.23
Rot. Bonds5

About methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate

methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate (PubChem CID 70256981) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate
PubChem CID70256981
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Namemethyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC(O[Si](C)(C)C(C)(C)C)C(O)(O[Si](C)(C)C(C)(C)C)CC1C(=O)OC
InChIInChI=1S/C21H42O5Si2/c1-15-13-17(25-27(9,10)19(2,3)4)21(23,14-16(15)18(22)24-8)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3
InChIKeyHQGSASQKMLZPJV-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate (CID 70256981) is methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate is C=C1CC(O[Si](C)(C)C(C)(C)C)C(O)(O[Si](C)(C)C(C)(C)C)CC1C(=O)OC.
What is the InChIKey of methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate?
The InChIKey is HQGSASQKMLZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-15-13-17(25-27(9,10)19(2,3)4)21(23,14-16(15)18(22)24-8)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3.
What are the key properties of methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate?
methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate has a molecular weight of 430.73 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 70256981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).