(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol

C21H26O7 — CID 67458021

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O7/c1-12-4-3-5-16(15(12)10-13-6-8-14(26-2)9-7-13)27-21-20(25)19(24)18(23)17(11-22)28-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyRMILHYFBLBCHMF-YMQHIKHWSA-N
MW390.43 g/mol
LogP0.77
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol (PubChem CID 67458021) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
PubChem CID67458021
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H26O7/c1-12-4-3-5-16(15(12)10-13-6-8-14(26-2)9-7-13)27-21-20(25)19(24)18(23)17(11-22)28-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyRMILHYFBLBCHMF-YMQHIKHWSA-N
XLogP0.77
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10222285
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 10203155
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3R,4S,5S,6R)-2-(2-benzyl-3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10199816
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(4-cyclopentyloxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58178601
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52944051
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol (CID 67458021) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol is COc1ccc(Cc2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol?
The InChIKey is RMILHYFBLBCHMF-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O7/c1-12-4-3-5-16(15(12)10-13-6-8-14(26-2)9-7-13)27-21-20(25)19(24)18(23)17(11-22)28-21/h3-9,17-25H,10-11H2,1-2H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 390.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 67458021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).