(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one

C6H8O3 — CID 58521101

IUPAC(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C6H8O3/c1-2-3(7)5-6(9-5)4(2)8/h2-3,5-7H,1H3/t2-,3-,5-,6+/m1/s1
InChIKeyKLMSHRNIEDQKLB-KWDZRWNJSA-N
MW128.13 g/mol
LogP-0.67
Rot. Bonds

About (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one

(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 58521101) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID58521101
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C6H8O3/c1-2-3(7)5-6(9-5)4(2)8/h2-3,5-7H,1H3/t2-,3-,5-,6+/m1/s1
InChIKeyKLMSHRNIEDQKLB-KWDZRWNJSA-N
XLogP-0.67
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.67
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,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 58521101) is (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one is C[C@H]1C(=O)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KLMSHRNIEDQKLB-KWDZRWNJSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3(7)5-6(9-5)4(2)8/h2-3,5-7H,1H3/t2-,3-,5-,6+/m1/s1.
What are the key properties of (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 128.13 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-4-hydroxy-3-methyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 58521101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).