[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate

C28H25FO7 — CID 163770416

IUPAC[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
SMILESC[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H25FO7/c1-18-24(35-27(31)20-13-7-3-8-14-20)25(36-28(32)21-15-9-4-10-16-21)23(29)22(34-18)17-33-26(30)19-11-5-2-6-12-19/h2-16,18,22-25H,17H2,1H3/t18-,22-,23-,24+,25+/m1/s1
InChIKeyMFXXNKGIHXDSSD-LTWLMLOISA-N
MW492.50 g/mol
LogP4.42
Rot. Bonds7

About [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate (PubChem CID 163770416) has the molecular formula C28H25FO7 and a molecular weight of 492.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
PubChem CID163770416
Molecular FormulaC28H25FO7
Molecular Weight492.50 g/mol
Exact Mass492.16
IUPAC Name[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
SMILESC[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H25FO7/c1-18-24(35-27(31)20-13-7-3-8-14-20)25(36-28(32)21-15-9-4-10-16-21)23(29)22(34-18)17-33-26(30)19-11-5-2-6-12-19/h2-16,18,22-25H,17H2,1H3/t18-,22-,23-,24+,25+/m1/s1
InChIKeyMFXXNKGIHXDSSD-LTWLMLOISA-N
XLogP4.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
CID 101345967
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate (CID 163770416) is [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate is C[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate?
The InChIKey is MFXXNKGIHXDSSD-LTWLMLOISA-N. The full InChI is InChI=1S/C28H25FO7/c1-18-24(35-27(31)20-13-7-3-8-14-20)25(36-28(32)21-15-9-4-10-16-21)23(29)22(34-18)17-33-26(30)19-11-5-2-6-12-19/h2-16,18,22-25H,17H2,1H3/t18-,22-,23-,24+,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate has a molecular weight of 492.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 163770416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).