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

C8H10O4 — CID 71619010

IUPAC(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=C(C)[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H10O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h4,7-9H,1-2H3/t4-,7+,8-/m1/s1
InChIKeySVONJANWQJOAHA-BTZDVCGTSA-N
MW170.16 g/mol
LogP-0.38
Rot. Bonds1

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

(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 71619010) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID71619010
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=C(C)[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H10O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h4,7-9H,1-2H3/t4-,7+,8-/m1/s1
InChIKeySVONJANWQJOAHA-BTZDVCGTSA-N
XLogP-0.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.38
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-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 71619010) is (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=C(C)[C@@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SVONJANWQJOAHA-BTZDVCGTSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h4,7-9H,1-2H3/t4-,7+,8-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 170.16 g/mol, XLogP of -0.38, 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-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 71619010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).