methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

C8H10O5 — CID 101156919

IUPACmethyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C8H10O5/c1-12-7(10)8(11)3-2-4-5(13-4)6(8)9/h2-6,9,11H,1H3/t4-,5-,6-,8+/m1/s1
InChIKeyBBFQUFQMHLFLEG-UNGCPHIMSA-N
MW186.16 g/mol
LogP-1.41
Rot. Bonds1

About methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 101156919) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID101156919
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C8H10O5/c1-12-7(10)8(11)3-2-4-5(13-4)6(8)9/h2-6,9,11H,1H3/t4-,5-,6-,8+/m1/s1
InChIKeyBBFQUFQMHLFLEG-UNGCPHIMSA-N
XLogP-1.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 101156919) is methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is COC(=O)[C@]1(O)C=C[C@H]2O[C@H]2[C@H]1O.
What is the InChIKey of methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is BBFQUFQMHLFLEG-UNGCPHIMSA-N. The full InChI is InChI=1S/C8H10O5/c1-12-7(10)8(11)3-2-4-5(13-4)6(8)9/h2-6,9,11H,1H3/t4-,5-,6-,8+/m1/s1.
What are the key properties of methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 186.16 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,6R)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 101156919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).