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

C21H26O7 — CID 134423321

IUPAC(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
SMILESCc1cc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@]3(C)O)c(C)c2)ccc1O
InChIInChI=1S/C21H26O7/c1-11-8-13(4-6-15(11)23)14-5-7-16(12(2)9-14)27-20-21(3,26)19(25)18(24)17(10-22)28-20/h4-9,17-20,22-26H,10H2,1-3H3/t17?,18-,19?,20+,21+/m1/s1
InChIKeyBJQQORDBTKBFGA-OCBVQYKSSA-N
MW390.43 g/mol
LogP1.24
Rot. Bonds4

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

(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol (PubChem CID 134423321) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
PubChem CID134423321
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
SMILESCc1cc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@]3(C)O)c(C)c2)ccc1O
InChIInChI=1S/C21H26O7/c1-11-8-13(4-6-15(11)23)14-5-7-16(12(2)9-14)27-20-21(3,26)19(25)18(24)17(10-22)28-20/h4-9,17-20,22-26H,10H2,1-3H3/t17?,18-,19?,20+,21+/m1/s1
InChIKeyBJQQORDBTKBFGA-OCBVQYKSSA-N
XLogP1.24
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
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
(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
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol (CID 134423321) is (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol is Cc1cc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@]3(C)O)c(C)c2)ccc1O.
What is the InChIKey of (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol?
The InChIKey is BJQQORDBTKBFGA-OCBVQYKSSA-N. The full InChI is InChI=1S/C21H26O7/c1-11-8-13(4-6-15(11)23)14-5-7-16(12(2)9-14)27-20-21(3,26)19(25)18(24)17(10-22)28-20/h4-9,17-20,22-26H,10H2,1-3H3/t17?,18-,19?,20+,21+/m1/s1.
What are the key properties of (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol?
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol has a molecular weight of 390.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 134423321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).