(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H8O4 — CID 52951186

IUPAC(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m0/s1
InChIKeyDMSMEGJRXZJGIS-XVMARJQXSA-N
MW156.14 g/mol
LogP-0.77
Rot. Bonds1

About (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 52951186) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID52951186
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m0/s1
InChIKeyDMSMEGJRXZJGIS-XVMARJQXSA-N
XLogP-0.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.77
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 (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 52951186) is (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(=O)[C@H]2O[C@H]2[C@H]1O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is DMSMEGJRXZJGIS-XVMARJQXSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 156.14 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 52951186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).