(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one

C8H12O4 — CID 14566543

IUPAC(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCOC[C@@]12O[C@@H]1[C@@H](OC)CC2=O
InChIInChI=1S/C8H12O4/c1-10-4-8-6(9)3-5(11-2)7(8)12-8/h5,7H,3-4H2,1-2H3/t5-,7+,8-/m0/s1
InChIKeyKMHQWTKNXVPOCK-ARDNSNSESA-N
MW172.18 g/mol
LogP-0.24
Rot. Bonds3

About (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 14566543) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID14566543
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCOC[C@@]12O[C@@H]1[C@@H](OC)CC2=O
InChIInChI=1S/C8H12O4/c1-10-4-8-6(9)3-5(11-2)7(8)12-8/h5,7H,3-4H2,1-2H3/t5-,7+,8-/m0/s1
InChIKeyKMHQWTKNXVPOCK-ARDNSNSESA-N
XLogP-0.24
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
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 (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one (CID 14566543) is (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one is COC[C@@]12O[C@@H]1[C@@H](OC)CC2=O.
What is the InChIKey of (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KMHQWTKNXVPOCK-ARDNSNSESA-N. The full InChI is InChI=1S/C8H12O4/c1-10-4-8-6(9)3-5(11-2)7(8)12-8/h5,7H,3-4H2,1-2H3/t5-,7+,8-/m0/s1.
What are the key properties of (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14566543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).