methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C8H10O5 — CID 101168089

IUPACmethyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C8H10O5/c1-12-8(11)3-2-4-7(13-4)6(10)5(3)9/h2,4-7,9-10H,1H3/t4-,5-,6+,7-/m0/s1
InChIKeySTLRVXFCWLVCRX-YTLHQDLWSA-N
MW186.16 g/mol
LogP-1.41
Rot. Bonds1

About methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 101168089) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID101168089
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C8H10O5/c1-12-8(11)3-2-4-7(13-4)6(10)5(3)9/h2,4-7,9-10H,1H3/t4-,5-,6+,7-/m0/s1
InChIKeySTLRVXFCWLVCRX-YTLHQDLWSA-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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 101168089) is methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is STLRVXFCWLVCRX-YTLHQDLWSA-N. The full InChI is InChI=1S/C8H10O5/c1-12-8(11)3-2-4-7(13-4)6(10)5(3)9/h2,4-7,9-10H,1H3/t4-,5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1S,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-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,4S,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 101168089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).