methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

C9H14O4 — CID 23727296

IUPACmethyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@H]12
InChIInChI=1S/C9H14O4/c1-11-8(10)4-6-5-3-7(5)13-9(6)12-2/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyJWHLNIBZNFSGHW-AYHNYZOXSA-N
MW186.21 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (PubChem CID 23727296) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
PubChem CID23727296
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@H]12
InChIInChI=1S/C9H14O4/c1-11-8(10)4-6-5-3-7(5)13-9(6)12-2/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1
InChIKeyJWHLNIBZNFSGHW-AYHNYZOXSA-N
XLogP0.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (CID 23727296) is methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is COC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@H]12.
What is the InChIKey of methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The InChIKey is JWHLNIBZNFSGHW-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-8(10)4-6-5-3-7(5)13-9(6)12-2/h5-7,9H,3-4H2,1-2H3/t5-,6+,7-,9+/m1/s1.
What are the key properties of methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is sourced from PubChem (CID 23727296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).