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

C7H6O4 — CID 52951289

IUPAC(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,6-7H,1H3/t6-,7+/m1/s1
InChIKeyAPHNCOMGZZKBKY-RQJHMYQMSA-N
MW154.12 g/mol
LogP-0.56
Rot. Bonds1

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

(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 52951289) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID52951289
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,6-7H,1H3/t6-,7+/m1/s1
InChIKeyAPHNCOMGZZKBKY-RQJHMYQMSA-N
XLogP-0.56
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.56
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)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 52951289) is (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is COC1=CC(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is APHNCOMGZZKBKY-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H6O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,6-7H,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 154.12 g/mol, XLogP of -0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 52951289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).