(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate

C7H5O4- — CID 51424654

IUPAC(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
SMILESCC1=C([O-])C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/p-1/t6-,7+/m1/s1
InChIKeyATFNSNUJZOYXFC-RQJHMYQMSA-M
MW153.11 g/mol
LogP-1.46
Rot. Bonds

About (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate

(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate (PubChem CID 51424654) has the molecular formula C7H5O4- and a molecular weight of 153.11 g/mol. Its IUPAC name is (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate.

Molecular Properties

Compound Name(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
PubChem CID51424654
Molecular FormulaC7H5O4-
Molecular Weight153.11 g/mol
Exact Mass153.02
IUPAC Name(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
SMILESCC1=C([O-])C(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/p-1/t6-,7+/m1/s1
InChIKeyATFNSNUJZOYXFC-RQJHMYQMSA-M
XLogP-1.46
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.11
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
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 (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The IUPAC name of (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate (CID 51424654) is (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate.
What is the SMILES notation for (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The canonical SMILES for (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate is CC1=C([O-])C(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The InChIKey is ATFNSNUJZOYXFC-RQJHMYQMSA-M. The full InChI is InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/p-1/t6-,7+/m1/s1.
What are the key properties of (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
(1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate has a molecular weight of 153.11 g/mol, XLogP of -1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-methyl-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate is sourced from PubChem (CID 51424654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).