methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

C8H10O3 — CID 101100515

IUPACmethyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10O3/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyFTCVSQJTRSXVLN-XVMARJQXSA-N
MW154.16 g/mol
LogP0.50
Rot. Bonds1

About methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate

methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 101100515) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID101100515
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H10O3/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyFTCVSQJTRSXVLN-XVMARJQXSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 101100515) is methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is COC(=O)[C@H]1O[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is FTCVSQJTRSXVLN-XVMARJQXSA-N. The full InChI is InChI=1S/C8H10O3/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate?
methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 101100515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).