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

C9H12O4 — CID 139591484

IUPACmethyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c1-4-3-5(9(11)12-2)7-8(13-7)6(4)10/h3-4,6-8,10H,1-2H3/t4-,6-,7+,8-/m0/s1
InChIKeyVDMFGMHZOQLODC-JPCMASIJSA-N
MW184.19 g/mol
LogP-0.14
Rot. Bonds1

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

methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (PubChem CID 139591484) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
PubChem CID139591484
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c1-4-3-5(9(11)12-2)7-8(13-7)6(4)10/h3-4,6-8,10H,1-2H3/t4-,6-,7+,8-/m0/s1
InChIKeyVDMFGMHZOQLODC-JPCMASIJSA-N
XLogP-0.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (CID 139591484) is methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is COC(=O)C1=C[C@H](C)[C@H](O)[C@@H]2O[C@H]12.
What is the InChIKey of methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The InChIKey is VDMFGMHZOQLODC-JPCMASIJSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-3-5(9(11)12-2)7-8(13-7)6(4)10/h3-4,6-8,10H,1-2H3/t4-,6-,7+,8-/m0/s1.
What are the key properties of methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139591484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).