methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

C10H14O6 — CID 163038601

IUPACmethyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)C(OC)CC(=O)C2OC21
InChIInChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3
InChIKeyAOJDAZKPGYADTA-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.96
Rot. Bonds3

About methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (PubChem CID 163038601) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
PubChem CID163038601
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)C(OC)CC(=O)C2OC21
InChIInChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3
InChIKeyAOJDAZKPGYADTA-UHFFFAOYSA-N
XLogP-0.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The IUPAC name of methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (CID 163038601) is methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The canonical SMILES for methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is COC(=O)CC1(O)C(OC)CC(=O)C2OC21.
What is the InChIKey of methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The InChIKey is AOJDAZKPGYADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-14-6-3-5(11)8-9(16-8)10(6,13)4-7(12)15-2/h6,8-9,13H,3-4H2,1-2H3.
What are the key properties of methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate has a molecular weight of 230.22 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is sourced from PubChem (CID 163038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).