(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

C21H25ClO6 — CID 90441523

IUPAC(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCc1cc(-c2cc(Cl)ccc2C)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C21H25ClO6/c1-11-4-6-14(22)9-15(11)13-5-7-16(12(2)8-13)27-20-21(3,26)19(25)18(24)17(10-23)28-20/h4-9,17-20,23-26H,10H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyICSSNXGJURESSC-MJCUULBUSA-N
MW408.88 g/mol
LogP2.19
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (PubChem CID 90441523) has the molecular formula C21H25ClO6 and a molecular weight of 408.88 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
PubChem CID90441523
Molecular FormulaC21H25ClO6
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCc1cc(-c2cc(Cl)ccc2C)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C21H25ClO6/c1-11-4-6-14(22)9-15(11)13-5-7-16(12(2)8-13)27-20-21(3,26)19(25)18(24)17(10-23)28-20/h4-9,17-20,23-26H,10H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyICSSNXGJURESSC-MJCUULBUSA-N
XLogP2.19
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
(2R,3S,4S,5S,6R)-2-[4-[4-[(2R,3S,4S,5S,6R)-3-amino-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorophenyl]-2-chlorophenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 134251136
[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
CID 90441526
2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123883894
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
6-[[[3-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]methylamino]methyl]oxane-2,3,4,5-tetrol
CID 123864323
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (CID 90441523) is (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is Cc1cc(-c2cc(Cl)ccc2C)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The InChIKey is ICSSNXGJURESSC-MJCUULBUSA-N. The full InChI is InChI=1S/C21H25ClO6/c1-11-4-6-14(22)9-15(11)13-5-7-16(12(2)8-13)27-20-21(3,26)19(25)18(24)17(10-23)28-20/h4-9,17-20,23-26H,10H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol has a molecular weight of 408.88 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 90441523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).