(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol

C21H27NO7 — CID 68987019

IUPAC(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccc(C)nc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO7/c1-11-4-7-14(10-13-5-8-15(27-3)9-6-13)20(22-11)29-21-18(26)16(24)17(25)19(28-21)12(2)23/h4-9,12,16-19,21,23-26H,10H2,1-3H3/t12-,16+,17+,18-,19-,21+/m1/s1
InChIKeyJMCYWPGOWBPDNM-UXLHWYHISA-N
MW405.45 g/mol
LogP0.56
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol (PubChem CID 68987019) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol
PubChem CID68987019
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2ccc(C)nc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27NO7/c1-11-4-7-14(10-13-5-8-15(27-3)9-6-13)20(22-11)29-21-18(26)16(24)17(25)19(28-21)12(2)23/h4-9,12,16-19,21,23-26H,10H2,1-3H3/t12-,16+,17+,18-,19-,21+/m1/s1
InChIKeyJMCYWPGOWBPDNM-UXLHWYHISA-N
XLogP0.56
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[(4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]oxane-3,4,5-triol
CID 68984332
(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984223
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 68984343
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
CID 68985644
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984374
(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
CID 25056970
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol (CID 68987019) is (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol is COc1ccc(Cc2ccc(C)nc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol?
The InChIKey is JMCYWPGOWBPDNM-UXLHWYHISA-N. The full InChI is InChI=1S/C21H27NO7/c1-11-4-7-14(10-13-5-8-15(27-3)9-6-13)20(22-11)29-21-18(26)16(24)17(25)19(28-21)12(2)23/h4-9,12,16-19,21,23-26H,10H2,1-3H3/t12-,16+,17+,18-,19-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol has a molecular weight of 405.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 68987019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).