(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one

C7H8O4 — CID 14566549

IUPAC(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
SMILESCOC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O
InChIInChI=1S/C7H8O4/c1-9-2-7-5(8)3-4(10-3)6(7)11-7/h3-4,6H,2H2,1H3/t3-,4+,6-,7+/m1/s1
InChIKeyVZIJUWNVZPLWCY-LCZOEFHHSA-N
MW156.14 g/mol
LogP-0.88
Rot. Bonds2

About (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one

(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one (PubChem CID 14566549) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
PubChem CID14566549
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
SMILESCOC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O
InChIInChI=1S/C7H8O4/c1-9-2-7-5(8)3-4(10-3)6(7)11-7/h3-4,6H,2H2,1H3/t3-,4+,6-,7+/m1/s1
InChIKeyVZIJUWNVZPLWCY-LCZOEFHHSA-N
XLogP-0.88
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.88
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,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The IUPAC name of (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one (CID 14566549) is (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one.
What is the SMILES notation for (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The canonical SMILES for (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one is COC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O.
What is the InChIKey of (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The InChIKey is VZIJUWNVZPLWCY-LCZOEFHHSA-N. The full InChI is InChI=1S/C7H8O4/c1-9-2-7-5(8)3-4(10-3)6(7)11-7/h3-4,6H,2H2,1H3/t3-,4+,6-,7+/m1/s1.
What are the key properties of (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
(1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one has a molecular weight of 156.14 g/mol, XLogP of -0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R)-4-(methoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one is sourced from PubChem (CID 14566549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).