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

C8H10O4 — CID 14566551

IUPAC(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
SMILESCCOC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O
InChIInChI=1S/C8H10O4/c1-2-10-3-8-6(9)4-5(11-4)7(8)12-8/h4-5,7H,2-3H2,1H3/t4-,5+,7-,8+/m1/s1
InChIKeyZZYQKUZERMKHFL-ROHCDXGRSA-N
MW170.16 g/mol
LogP-0.49
Rot. Bonds3

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

(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one (PubChem CID 14566551) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
PubChem CID14566551
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one
SMILESCCOC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O
InChIInChI=1S/C8H10O4/c1-2-10-3-8-6(9)4-5(11-4)7(8)12-8/h4-5,7H,2-3H2,1H3/t4-,5+,7-,8+/m1/s1
InChIKeyZZYQKUZERMKHFL-ROHCDXGRSA-N
XLogP-0.49
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.49
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-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The IUPAC name of (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one (CID 14566551) is (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one.
What is the SMILES notation for (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The canonical SMILES for (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one is CCOC[C@@]12O[C@@H]1[C@H]1O[C@H]1C2=O.
What is the InChIKey of (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
The InChIKey is ZZYQKUZERMKHFL-ROHCDXGRSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-10-3-8-6(9)4-5(11-4)7(8)12-8/h4-5,7H,2-3H2,1H3/t4-,5+,7-,8+/m1/s1.
What are the key properties of (1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one?
(1R,2R,4R,6R)-4-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one has a molecular weight of 170.16 g/mol, XLogP of -0.49, 3 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-(ethoxymethyl)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-one is sourced from PubChem (CID 14566551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).