1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone

C28H25FO8 — CID 123799229

IUPAC1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILESCO[C@H]1O[C@H](C(=O)C(O)c2ccccc2)[C@@H](F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H25FO8/c1-36-26-28(35,25(33)19-15-9-4-10-16-19)27(34,24(32)18-13-7-3-8-14-18)23(29)22(37-26)21(31)20(30)17-11-5-2-6-12-17/h2-16,20,22-23,26,30,34-35H,1H3/t20?,22-,23-,26+,27-,28+/m1/s1
InChIKeyYQFJZYLZFCQZCN-UKOVGAJFSA-N
MW508.50 g/mol
LogP2.23
Rot. Bonds8

About 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone

1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 123799229) has the molecular formula C28H25FO8 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID123799229
Molecular FormulaC28H25FO8
Molecular Weight508.50 g/mol
Exact Mass508.15
IUPAC Name1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILESCO[C@H]1O[C@H](C(=O)C(O)c2ccccc2)[C@@H](F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H25FO8/c1-36-26-28(35,25(33)19-15-9-4-10-16-19)27(34,24(32)18-13-7-3-8-14-18)23(29)22(37-26)21(31)20(30)17-11-5-2-6-12-17/h2-16,20,22-23,26,30,34-35H,1H3/t20?,22-,23-,26+,27-,28+/m1/s1
InChIKeyYQFJZYLZFCQZCN-UKOVGAJFSA-N
XLogP2.23
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

Ketoprofen glucuronide
CID 131281
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-benzoyloxy-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460626
2-Hydroxy-2,2-diphenylacetic acid-glucuronide
CID 169501848
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzoyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323969
FENBUFEN_met011
CID 171114931
Tribenzoyl-ribofuranose
CID 129793614
1-o-Acetyl-2,3,5-o-tribenzoylribofuranose
CID 129843321
[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
CID 18658036
[(3R,4S,5R,6S)-6-(dihydroxymethyl)-2,3-bis(4-fluorobenzoyl)-4,5-dihydroxyoxan-3-yl] 4-fluorobenzoate
CID 18660924
[(3R,4S,5S,6S)-6-(dihydroxymethyl)-2,3-bis(4-fluorobenzoyl)-4,5-dihydroxyoxan-3-yl] 4-fluorobenzoate
CID 18660925
2-[(2R,3S,4R,5S)-3,5-dibenzoyl-4-fluoro-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 23392864
2-[(2S,3R,4S,5R)-3,5-dibenzoyl-4-fluoro-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 23392865

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone (CID 123799229) is 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone is CO[C@H]1O[C@H](C(=O)C(O)c2ccccc2)[C@@H](F)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is YQFJZYLZFCQZCN-UKOVGAJFSA-N. The full InChI is InChI=1S/C28H25FO8/c1-36-26-28(35,25(33)19-15-9-4-10-16-19)27(34,24(32)18-13-7-3-8-14-18)23(29)22(37-26)21(31)20(30)17-11-5-2-6-12-17/h2-16,20,22-23,26,30,34-35H,1H3/t20?,22-,23-,26+,27-,28+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 508.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3-fluoro-4,5-dihydroxy-6-methoxyoxan-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 123799229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).