methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate

C11H16O4 — CID 134897004

IUPACmethyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@H]2O[C@H]2C(=O)C1(C)C
InChIInChI=1S/C11H16O4/c1-11(2)6(4-5-7(12)14-3)8-9(15-8)10(11)13/h6,8-9H,4-5H2,1-3H3/t6-,8-,9-/m1/s1
InChIKeyYOWKLTFCFWOKBV-FTLITQJKSA-N
MW212.24 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate

methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate (PubChem CID 134897004) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
PubChem CID134897004
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@H]2O[C@H]2C(=O)C1(C)C
InChIInChI=1S/C11H16O4/c1-11(2)6(4-5-7(12)14-3)8-9(15-8)10(11)13/h6,8-9H,4-5H2,1-3H3/t6-,8-,9-/m1/s1
InChIKeyYOWKLTFCFWOKBV-FTLITQJKSA-N
XLogP0.93
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
CID 101237574
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
CID 12706792
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
methyl 5-(2-oxoimidazolidin-4-yl)pentanoate
CID 101336228
methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
CID 11150628
methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
CID 11128866

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate (CID 134897004) is methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate is COC(=O)CC[C@@H]1[C@H]2O[C@H]2C(=O)C1(C)C.
What is the InChIKey of methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate?
The InChIKey is YOWKLTFCFWOKBV-FTLITQJKSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)6(4-5-7(12)14-3)8-9(15-8)10(11)13/h6,8-9H,4-5H2,1-3H3/t6-,8-,9-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate?
methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate has a molecular weight of 212.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate is sourced from PubChem (CID 134897004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).