6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H20Cl2O8 — CID 58070763

IUPAC6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Cc1c(Cl)cccc1Cl)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H20Cl2O8/c22-13-6-3-7-14(23)12(13)8-10-4-1-2-5-11(10)9-15(24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-7,16-19,21,25-27H,8-9H2,(H,28,29)
InChIKeyUAFCWZPFHMTUTI-UHFFFAOYSA-N
MW471.29 g/mol
LogP1.56
Rot. Bonds6

About 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58070763) has the molecular formula C21H20Cl2O8 and a molecular weight of 471.29 g/mol. Its IUPAC name is 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58070763
Molecular FormulaC21H20Cl2O8
Molecular Weight471.29 g/mol
Exact Mass470.05
IUPAC Name6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Cc1c(Cl)cccc1Cl)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H20Cl2O8/c22-13-6-3-7-14(23)12(13)8-10-4-1-2-5-11(10)9-15(24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-7,16-19,21,25-27H,8-9H2,(H,28,29)
InChIKeyUAFCWZPFHMTUTI-UHFFFAOYSA-N
XLogP1.56
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781256
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102050943
prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 93089938
(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749854
1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 131964016
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146019672
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
CID 131838912
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58070763) is 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(Cc1ccccc1Cc1c(Cl)cccc1Cl)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UAFCWZPFHMTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O8/c22-13-6-3-7-14(23)12(13)8-10-4-1-2-5-11(10)9-15(24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-7,16-19,21,25-27H,8-9H2,(H,28,29).
What are the key properties of 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 471.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58070763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).