(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate

C26H20O7 — CID 163722978

IUPAC(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate
SMILESO=C(OCC1=C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C26H20O7/c27-24(18-10-4-1-5-11-18)31-16-21-23(33-26(29)20-14-8-3-9-15-20)22(17-30-21)32-25(28)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyKTEDCMJUGWQFRH-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.17
Rot. Bonds7

About (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate

(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate (PubChem CID 163722978) has the molecular formula C26H20O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate
PubChem CID163722978
Molecular FormulaC26H20O7
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC Name(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate
SMILESO=C(OCC1=C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C26H20O7/c27-24(18-10-4-1-5-11-18)31-16-21-23(33-26(29)20-14-8-3-9-15-20)22(17-30-21)32-25(28)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyKTEDCMJUGWQFRH-UHFFFAOYSA-N
XLogP4.17
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
benzyl benzoate
CID 2345
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1,3-dioxol-4-ylmethyl benzoate
CID 175693706
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
CID 139086096
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726

Frequently Asked Questions

What is the IUPAC name of (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate?
The IUPAC name of (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate (CID 163722978) is (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate.
What is the SMILES notation for (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate?
The canonical SMILES for (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate is O=C(OCC1=C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CO1)c1ccccc1.
What is the InChIKey of (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate?
The InChIKey is KTEDCMJUGWQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O7/c27-24(18-10-4-1-5-11-18)31-16-21-23(33-26(29)20-14-8-3-9-15-20)22(17-30-21)32-25(28)19-12-6-2-7-13-19/h1-15,22H,16-17H2.
What are the key properties of (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate?
(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate has a molecular weight of 444.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate is sourced from PubChem (CID 163722978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).