[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate

C17H18O6 — CID 85146060

IUPAC[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
SMILESCC(=O)CC12OCC(COC(=O)c3ccccc3)C1CC(=O)O2
InChIInChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyKPLJENFVVZWBMN-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.73
Rot. Bonds5

About [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate

[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate (PubChem CID 85146060) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
PubChem CID85146060
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
SMILESCC(=O)CC12OCC(COC(=O)c3ccccc3)C1CC(=O)O2
InChIInChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyKPLJENFVVZWBMN-UHFFFAOYSA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(3-oxocyclobutyl)methyl benzoate
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[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
CID 134864315
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
CID 22960900
CID 22960900
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698

Frequently Asked Questions

What is the IUPAC name of [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The IUPAC name of [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate (CID 85146060) is [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate.
What is the SMILES notation for [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The canonical SMILES for [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate is CC(=O)CC12OCC(COC(=O)c3ccccc3)C1CC(=O)O2.
What is the InChIKey of [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The InChIKey is KPLJENFVVZWBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3.
What are the key properties of [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate has a molecular weight of 318.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate is sourced from PubChem (CID 85146060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).