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

C10H10O4 — CID 102190223

IUPAC(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/[C@]12O[C@H]1C(=O)C(OC)=CC2=O
InChIInChI=1S/C10H10O4/c1-3-4-10-7(11)5-6(13-2)8(12)9(10)14-10/h3-5,9H,1-2H3/b4-3+/t9-,10+/m0/s1
InChIKeyPSHGBKDLSXUEFM-FCVPOFOPSA-N
MW194.19 g/mol
LogP0.38
Rot. Bonds2

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

(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 102190223) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID102190223
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/[C@]12O[C@H]1C(=O)C(OC)=CC2=O
InChIInChI=1S/C10H10O4/c1-3-4-10-7(11)5-6(13-2)8(12)9(10)14-10/h3-5,9H,1-2H3/b4-3+/t9-,10+/m0/s1
InChIKeyPSHGBKDLSXUEFM-FCVPOFOPSA-N
XLogP0.38
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-Acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11769695
(2R)-2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669248
4-Methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014231
(1S,6R)-4-methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014232
3-Methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163055508
1-cis-propenyl-1S,6R-epoxy-4-methoxy-2,5-quinone
CID 177825434

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 102190223) is (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is C/C=C/[C@]12O[C@H]1C(=O)C(OC)=CC2=O.
What is the InChIKey of (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is PSHGBKDLSXUEFM-FCVPOFOPSA-N. The full InChI is InChI=1S/C10H10O4/c1-3-4-10-7(11)5-6(13-2)8(12)9(10)14-10/h3-5,9H,1-2H3/b4-3+/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 194.19 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 102190223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).