1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate

C13H22O5 — CID 141117000

IUPAC1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)13(16)8-6-5-7-9(13)10(14)17-4/h9,16H,5-8H2,1-4H3
InChIKeyCKOVVAKHHKWVGD-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.42
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate (PubChem CID 141117000) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate
PubChem CID141117000
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)13(16)8-6-5-7-9(13)10(14)17-4/h9,16H,5-8H2,1-4H3
InChIKeyCKOVVAKHHKWVGD-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
CID 13029056
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 1-(carbamoylamino)cyclohexane-1-carboxylate
CID 143355257
cis-tert-butyl (1R,2R)-2-amino-2-formylcyclopentane-1-carboxylate
CID 97115095
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
methyl 8-hydroxyspiro[2.5]octane-2-carboxylate
CID 105441117
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate (CID 141117000) is 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate is COC(=O)C1CCCCC1(O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate?
The InChIKey is CKOVVAKHHKWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)18-11(15)13(16)8-6-5-7-9(13)10(14)17-4/h9,16H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 141117000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).