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

C8H8O4 — CID 130835372

IUPAC(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=C(C)C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H8O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h7-8H,1-2H3/t7-,8+/m0/s1
InChIKeyFZUCHXLDZKXEKV-JGVFFNPUSA-N
MW168.15 g/mol
LogP-0.17
Rot. Bonds1

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

(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 130835372) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID130835372
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=C(C)C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H8O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h7-8H,1-2H3/t7-,8+/m0/s1
InChIKeyFZUCHXLDZKXEKV-JGVFFNPUSA-N
XLogP-0.17
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione
CID 91437
Tocris-1405
CID 6604861
(+/-)-Terreic acid
CID 4561942
Terreate
CID 51424654
(1R,6S)-4-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 16760675
3-Methyl-4-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14563001
(1R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 20056697
6-Methoxy-2-methyl-2,3,5,6-tetrahydro-1-benzofuran-4,7-dione
CID 21123480
3,4-Dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130028048

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 130835372) is (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is COC1=C(C)C(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is FZUCHXLDZKXEKV-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H8O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h7-8H,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 168.15 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 130835372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).