(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C14H18O4 — CID 121443549

IUPAC(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC#CCO[C@]1(C#C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H18O4/c1-6-9-15-14(8-3)10(7-2)16-12-11(14)17-13(4,5)18-12/h1,3,10-12H,7,9H2,2,4-5H3/t10-,11+,12-,14-/m1/s1
InChIKeyUSABSSGHBJBCNH-GFQSEFKGSA-N
MW250.29 g/mol
LogP1.29
Rot. Bonds3

About (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 121443549) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID121443549
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC#CCO[C@]1(C#C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H18O4/c1-6-9-15-14(8-3)10(7-2)16-12-11(14)17-13(4,5)18-12/h1,3,10-12H,7,9H2,2,4-5H3/t10-,11+,12-,14-/m1/s1
InChIKeyUSABSSGHBJBCNH-GFQSEFKGSA-N
XLogP1.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 121443549) is (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is C#CCO[C@]1(C#C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is USABSSGHBJBCNH-GFQSEFKGSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-9-15-14(8-3)10(7-2)16-12-11(14)17-13(4,5)18-12/h1,3,10-12H,7,9H2,2,4-5H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 250.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 121443549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).