(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol

C21H25FO7 — CID 68986264

IUPAC(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H25FO7/c1-27-14-4-2-12(3-5-14)6-16-17(22)7-13(10-23)8-19(16)29-21-20(26)18(25)9-15(11-24)28-21/h2-5,7-8,15,18,20-21,23-26H,6,9-11H2,1H3/t15-,18-,20+,21-/m0/s1
InChIKeySGOWHHAGTJGMEA-MEGFKASBSA-N
MW408.42 g/mol
LogP1.13
Rot. Bonds7

About (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 68986264) has the molecular formula C21H25FO7 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID68986264
Molecular FormulaC21H25FO7
Molecular Weight408.42 g/mol
Exact Mass408.16
IUPAC Name(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H25FO7/c1-27-14-4-2-12(3-5-14)6-16-17(22)7-13(10-23)8-19(16)29-21-20(26)18(25)9-15(11-24)28-21/h2-5,7-8,15,18,20-21,23-26H,6,9-11H2,1H3/t15-,18-,20+,21-/m0/s1
InChIKeySGOWHHAGTJGMEA-MEGFKASBSA-N
XLogP1.13
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
6-(hydroxymethyl)-2-naphthalen-2-yloxyoxane-3,4-diol
CID 2835137
(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
(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,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986308
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
CID 68984912
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol (CID 68986264) is (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol is COc1ccc(Cc2c(F)cc(CO)cc2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is SGOWHHAGTJGMEA-MEGFKASBSA-N. The full InChI is InChI=1S/C21H25FO7/c1-27-14-4-2-12(3-5-14)6-16-17(22)7-13(10-23)8-19(16)29-21-20(26)18(25)9-15(11-24)28-21/h2-5,7-8,15,18,20-21,23-26H,6,9-11H2,1H3/t15-,18-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 408.42 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 68986264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).