methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C8H12O3 — CID 11829685

IUPACmethyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-10-7(9)4-5-2-3-6-8(5)11-6/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1
InChIKeyYRILMUUFHBEYOV-VMHSAVOQSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11829685) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11829685
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2O[C@H]12
InChIInChI=1S/C8H12O3/c1-10-7(9)4-5-2-3-6-8(5)11-6/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1
InChIKeyYRILMUUFHBEYOV-VMHSAVOQSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11829685) is methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@@H]2O[C@H]12.
What is the InChIKey of methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is YRILMUUFHBEYOV-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-7(9)4-5-2-3-6-8(5)11-6/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11829685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).