(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

C12H20O2 — CID 12969311

IUPAC(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESCCCCOC1C[C@H]2C=CCC[C@H]2O1
InChIInChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3/t10-,11-,12?/m1/s1
InChIKeyKVKOMINZMGPJQI-XFKKCKKNSA-N
MW196.29 g/mol
LogP2.88
Rot. Bonds4

About (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (PubChem CID 12969311) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
PubChem CID12969311
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESCCCCOC1C[C@H]2C=CCC[C@H]2O1
InChIInChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3/t10-,11-,12?/m1/s1
InChIKeyKVKOMINZMGPJQI-XFKKCKKNSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (CID 12969311) is (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is CCCCOC1C[C@H]2C=CCC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is KVKOMINZMGPJQI-XFKKCKKNSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3/t10-,11-,12?/m1/s1.
What are the key properties of (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 196.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 12969311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).