2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate

C17H22O4 — CID 90731148

IUPAC2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2COC3CCOC32)cc1
InChIInChI=1S/C17H22O4/c1-2-3-4-12-5-7-13(8-6-12)17(18)21-15-11-20-14-9-10-19-16(14)15/h5-8,14-16H,2-4,9-11H2,1H3
InChIKeyQFAVVFKORIAPKL-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.74
Rot. Bonds5

About 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate

2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate (PubChem CID 90731148) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate.

Molecular Properties

Compound Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
PubChem CID90731148
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2COC3CCOC32)cc1
InChIInChI=1S/C17H22O4/c1-2-3-4-12-5-7-13(8-6-12)17(18)21-15-11-20-14-9-10-19-16(14)15/h5-8,14-16H,2-4,9-11H2,1H3
InChIKeyQFAVVFKORIAPKL-UHFFFAOYSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate?
The IUPAC name of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate (CID 90731148) is 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate.
What is the SMILES notation for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate?
The canonical SMILES for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate is CCCCc1ccc(C(=O)OC2COC3CCOC32)cc1.
What is the InChIKey of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate?
The InChIKey is QFAVVFKORIAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-3-4-12-5-7-13(8-6-12)17(18)21-15-11-20-14-9-10-19-16(14)15/h5-8,14-16H,2-4,9-11H2,1H3.
What are the key properties of 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate?
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate is sourced from PubChem (CID 90731148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).