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

C15H24O3 — CID 25013176

IUPAC(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCCCO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C15H24O3/c1-3-4-9-17-14(2)10-13-15(18-14)8-6-5-7-12(15)11-16-13/h7,13H,3-6,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyBBZQHDCBJJBVBU-ZNMIVQPWSA-N
MW252.35 g/mol
LogP3.19
Rot. Bonds4

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

(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 25013176) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID25013176
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCCCO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C15H24O3/c1-3-4-9-17-14(2)10-13-15(18-14)8-6-5-7-12(15)11-16-13/h7,13H,3-6,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyBBZQHDCBJJBVBU-ZNMIVQPWSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 25013176) is (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is CCCCO[C@@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is BBZQHDCBJJBVBU-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-9-17-14(2)10-13-15(18-14)8-6-5-7-12(15)11-16-13/h7,13H,3-6,8-11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 252.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 25013176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).