(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

C13H20O3 — CID 25013174

IUPAC(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C13H20O3/c1-3-15-12(2)8-11-13(16-12)7-5-4-6-10(13)9-14-11/h6,11H,3-5,7-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyWPCXNALFBKKRJT-AVGNSLFASA-N
MW224.30 g/mol
LogP2.41
Rot. Bonds2

About (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 25013174) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID25013174
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C13H20O3/c1-3-15-12(2)8-11-13(16-12)7-5-4-6-10(13)9-14-11/h6,11H,3-5,7-9H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyWPCXNALFBKKRJT-AVGNSLFASA-N
XLogP2.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 25013174) is (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is CCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is WPCXNALFBKKRJT-AVGNSLFASA-N. The full InChI is InChI=1S/C13H20O3/c1-3-15-12(2)8-11-13(16-12)7-5-4-6-10(13)9-14-11/h6,11H,3-5,7-9H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 224.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 25013174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).