(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C7H10O3 — CID 10419279

IUPAC(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-4,6-8H,2H2,1H3/t3-,4+,6-,7+/m1/s1
InChIKeyPISNTDRJPKNUJM-LCZOEFHHSA-N
MW142.15 g/mol
LogP-0.28
Rot. Bonds

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

(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 10419279) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID10419279
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-4,6-8H,2H2,1H3/t3-,4+,6-,7+/m1/s1
InChIKeyPISNTDRJPKNUJM-LCZOEFHHSA-N
XLogP-0.28
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 10419279) is (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one is C[C@@H]1C[C@H](O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is PISNTDRJPKNUJM-LCZOEFHHSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-4,6-8H,2H2,1H3/t3-,4+,6-,7+/m1/s1.
What are the key properties of (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 142.15 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10419279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).