(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C12H20O6 — CID 135077590

IUPAC(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C1CO1
InChIInChI=1S/C12H20O6/c1-4-13-6-15-9-8(7-5-14-7)16-11-10(9)17-12(2,3)18-11/h7-11H,4-6H2,1-3H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeySTBNUEJEYBWPRA-PBPDKXIHSA-N
MW260.29 g/mol
LogP0.64
Rot. Bonds5

About (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 135077590) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID135077590
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C1CO1
InChIInChI=1S/C12H20O6/c1-4-13-6-15-9-8(7-5-14-7)16-11-10(9)17-12(2,3)18-11/h7-11H,4-6H2,1-3H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeySTBNUEJEYBWPRA-PBPDKXIHSA-N
XLogP0.64
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 135077590) is (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C1CO1.
What is the InChIKey of (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is STBNUEJEYBWPRA-PBPDKXIHSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-13-6-15-9-8(7-5-14-7)16-11-10(9)17-12(2,3)18-11/h7-11H,4-6H2,1-3H3/t7?,8-,9?,10?,11-/m1/s1.
What are the key properties of (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 260.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 135077590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).