(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid

C25H24O11 — CID 142216375

IUPAC(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2cccc(C(=O)c3ccccc3)c2)O[C@@H]1C(=O)O
InChIInChI=1S/C25H24O11/c1-13(26)33-20-21(34-14(2)27)23(35-15(3)28)25(32,36-22(20)24(30)31)18-11-7-10-17(12-18)19(29)16-8-5-4-6-9-16/h4-12,20-23,32H,1-3H3,(H,30,31)/t20-,21-,22-,23+,25+/m0/s1
InChIKeyHENCASKQRGDLEK-FPDJOHNTSA-N
MW500.46 g/mol
LogP1.34
Rot. Bonds7

About (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid (PubChem CID 142216375) has the molecular formula C25H24O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid
PubChem CID142216375
Molecular FormulaC25H24O11
Molecular Weight500.46 g/mol
Exact Mass500.13
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2cccc(C(=O)c3ccccc3)c2)O[C@@H]1C(=O)O
InChIInChI=1S/C25H24O11/c1-13(26)33-20-21(34-14(2)27)23(35-15(3)28)25(32,36-22(20)24(30)31)18-11-7-10-17(12-18)19(29)16-8-5-4-6-9-16/h4-12,20-23,32H,1-3H3,(H,30,31)/t20-,21-,22-,23+,25+/m0/s1
InChIKeyHENCASKQRGDLEK-FPDJOHNTSA-N
XLogP1.34
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
CID 141203968
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-(2-phenylmethoxycarbonylphenyl)oxane-2-carboxylate
CID 98061119
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 67131557
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 101131940
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 67041498
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 123462576
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69197767
acetic acid;diphenylmethanone;hydrate
CID 161284686
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid (CID 142216375) is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)(c2cccc(C(=O)c3ccccc3)c2)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid?
The InChIKey is HENCASKQRGDLEK-FPDJOHNTSA-N. The full InChI is InChI=1S/C25H24O11/c1-13(26)33-20-21(34-14(2)27)23(35-15(3)28)25(32,36-22(20)24(30)31)18-11-7-10-17(12-18)19(29)16-8-5-4-6-9-16/h4-12,20-23,32H,1-3H3,(H,30,31)/t20-,21-,22-,23+,25+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid has a molecular weight of 500.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzoylphenyl)-6-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142216375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).