methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate

C8H12O3 — CID 45090217

IUPACmethyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1OC[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)7-6-3-2-5(6)4-11-7/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyWRXKISWSAMJQBU-ACZMJKKPSA-N
MW156.18 g/mol
LogP0.58
Rot. Bonds1

About methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate

methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 45090217) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID45090217
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1OC[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)7-6-3-2-5(6)4-11-7/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeyWRXKISWSAMJQBU-ACZMJKKPSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate (CID 45090217) is methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@H]1OC[C@@H]2CC[C@@H]21.
What is the InChIKey of methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WRXKISWSAMJQBU-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(9)7-6-3-2-5(6)4-11-7/h5-7H,2-4H2,1H3/t5-,6-,7-/m0/s1.
What are the key properties of methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R)-3-oxabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 45090217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).