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

C23H29FO7 — CID 68984374

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(C)cc(C)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C23H29FO7/c1-11-7-12(2)15(9-14-5-6-17(29-4)16(24)10-14)18(8-11)30-23-21(28)19(26)20(27)22(31-23)13(3)25/h5-8,10,13,19-23,25-28H,9H2,1-4H3/t13-,19+,20+,21-,22-,23-/m1/s1
InChIKeyDLLSMEMTNOZUTR-ZOTRNDTNSA-N
MW436.48 g/mol
LogP1.61
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol (PubChem CID 68984374) has the molecular formula C23H29FO7 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
PubChem CID68984374
Molecular FormulaC23H29FO7
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2c(C)cc(C)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C23H29FO7/c1-11-7-12(2)15(9-14-5-6-17(29-4)16(24)10-14)18(8-11)30-23-21(28)19(26)20(27)22(31-23)13(3)25/h5-8,10,13,19-23,25-28H,9H2,1-4H3/t13-,19+,20+,21-,22-,23-/m1/s1
InChIKeyDLLSMEMTNOZUTR-ZOTRNDTNSA-N
XLogP1.61
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]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-[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-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005
(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
(3S,4S,5R,6S)-2-ethyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxane-3,4,5-triol
CID 142139353
[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
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 50939021
(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol
CID 143162301
(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
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol is COc1ccc(Cc2c(C)cc(C)cc2O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1F.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
The InChIKey is DLLSMEMTNOZUTR-ZOTRNDTNSA-N. The full InChI is InChI=1S/C23H29FO7/c1-11-7-12(2)15(9-14-5-6-17(29-4)16(24)10-14)18(8-11)30-23-21(28)19(26)20(27)22(31-23)13(3)25/h5-8,10,13,19-23,25-28H,9H2,1-4H3/t13-,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol has a molecular weight of 436.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 68984374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).