methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate

C11H18O3 — CID 11030788

IUPACmethyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate
SMILESCOC(=O)[C@]12CCO[C@H]1[C@@H]2C(C)(C)C
InChIInChI=1S/C11H18O3/c1-10(2,3)7-8-11(7,5-6-14-8)9(12)13-4/h7-8H,5-6H2,1-4H3/t7-,8+,11+/m1/s1
InChIKeyYPQAUNXGCAYQCB-FYBVGQRMSA-N
MW198.26 g/mol
LogP1.61
Rot. Bonds1

About methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate

methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate (PubChem CID 11030788) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate
PubChem CID11030788
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate
SMILESCOC(=O)[C@]12CCO[C@H]1[C@@H]2C(C)(C)C
InChIInChI=1S/C11H18O3/c1-10(2,3)7-8-11(7,5-6-14-8)9(12)13-4/h7-8H,5-6H2,1-4H3/t7-,8+,11+/m1/s1
InChIKeyYPQAUNXGCAYQCB-FYBVGQRMSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
methyl 3-propan-2-yloxyoxolane-3-carboxylate
CID 122164212
methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 82717879
methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate
CID 46178121
methyl 1-(3-tert-butyloxetan-3-yl)cyclopropane-1-carboxylate
CID 116875048
methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 1,3-dioxolane-2-carboxylate
CID 11815392

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate?
The IUPAC name of methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate (CID 11030788) is methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate?
The canonical SMILES for methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate is COC(=O)[C@]12CCO[C@H]1[C@@H]2C(C)(C)C.
What is the InChIKey of methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate?
The InChIKey is YPQAUNXGCAYQCB-FYBVGQRMSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2,3)7-8-11(7,5-6-14-8)9(12)13-4/h7-8H,5-6H2,1-4H3/t7-,8+,11+/m1/s1.
What are the key properties of methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate?
methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate is sourced from PubChem (CID 11030788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).