(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H15Cl3O8 — CID 71752714

IUPAC(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
InChIKeyDNYVWBJVOYZRCX-RNGZQALNSA-N
MW465.67 g/mol
LogP2.71
Rot. Bonds5

About (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71752714) has the molecular formula C18H15Cl3O8 and a molecular weight of 465.67 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71752714
Molecular FormulaC18H15Cl3O8
Molecular Weight465.67 g/mol
Exact Mass463.98
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
InChIKeyDNYVWBJVOYZRCX-RNGZQALNSA-N
XLogP2.71
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 136624641
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
CID 131876757
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71752714) is (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DNYVWBJVOYZRCX-RNGZQALNSA-N. The full InChI is InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 465.67 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71752714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).