[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate

C29H24O9 — CID 51051387

IUPAC[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@@H](O1)O[C@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C29H24O9/c30-23-16-21-24(37-27(32)19-12-6-2-7-13-19)25(38-28(33)20-14-8-3-9-15-20)22(35-29(21)36-23)17-34-26(31)18-10-4-1-5-11-18/h1-15,21-22,24-25,29H,16-17H2/t21-,22-,24-,25+,29-/m1/s1
InChIKeyFXFFISDCOBHUEF-OFXBGWBLSA-N
MW516.50 g/mol
LogP3.58
Rot. Bonds7

About [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate

[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate (PubChem CID 51051387) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
PubChem CID51051387
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Name[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@@H](O1)O[C@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C29H24O9/c30-23-16-21-24(37-27(32)19-12-6-2-7-13-19)25(38-28(33)20-14-8-3-9-15-20)22(35-29(21)36-23)17-34-26(31)18-10-4-1-5-11-18/h1-15,21-22,24-25,29H,16-17H2/t21-,22-,24-,25+,29-/m1/s1
InChIKeyFXFFISDCOBHUEF-OFXBGWBLSA-N
XLogP3.58
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11250165
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate (CID 51051387) is [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate is O=C1C[C@H]2[C@@H](O1)O[C@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate?
The InChIKey is FXFFISDCOBHUEF-OFXBGWBLSA-N. The full InChI is InChI=1S/C29H24O9/c30-23-16-21-24(37-27(32)19-12-6-2-7-13-19)25(38-28(33)20-14-8-3-9-15-20)22(35-29(21)36-23)17-34-26(31)18-10-4-1-5-11-18/h1-15,21-22,24-25,29H,16-17H2/t21-,22-,24-,25+,29-/m1/s1.
What are the key properties of [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate?
[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate has a molecular weight of 516.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate is sourced from PubChem (CID 51051387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).