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

C17H18O6 — CID 10448571

IUPAC[(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
SMILESCC(=O)C[C@]12OC[C@H](COC(=O)c3ccccc3)[C@H]1CC(=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/t13-,14+,17+/m0/s1
InChIKeyKPLJENFVVZWBMN-JJRVBVJISA-N
MW318.32 g/mol
LogP1.73
Rot. Bonds5

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

[(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate (PubChem CID 10448571) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
PubChem CID10448571
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name[(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
SMILESCC(=O)C[C@]12OC[C@H](COC(=O)c3ccccc3)[C@H]1CC(=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/t13-,14+,17+/m0/s1
InChIKeyKPLJENFVVZWBMN-JJRVBVJISA-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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The IUPAC name of [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate (CID 10448571) is [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate.
What is the SMILES notation for [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The canonical SMILES for [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate is CC(=O)C[C@]12OC[C@H](COC(=O)c3ccccc3)[C@H]1CC(=O)O2.
What is the InChIKey of [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
The InChIKey is KPLJENFVVZWBMN-JJRVBVJISA-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/t13-,14+,17+/m0/s1.
What are the key properties of [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate?
[(3R,3aR,6aR)-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 [(3R,3aR,6aR)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate is sourced from PubChem (CID 10448571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).