(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol

C22H25FO6 — CID 58592566

IUPAC(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
SMILESCOC/C=C1\O[C@@H](c2ccc(F)c(Cc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H25FO6/c1-27-10-9-18-19(24)20(25)21(26)22(29-18)14-5-8-17(23)15(12-14)11-13-3-6-16(28-2)7-4-13/h3-9,12,19-22,24-26H,10-11H2,1-2H3/b18-9-/t19-,20+,21-,22+/m1/s1
InChIKeyKIMFYRWJGWFOIG-VMNJLFIXSA-N
MW404.43 g/mol
LogP2.11
Rot. Bonds6

About (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol

(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol (PubChem CID 58592566) has the molecular formula C22H25FO6 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
PubChem CID58592566
Molecular FormulaC22H25FO6
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
SMILESCOC/C=C1\O[C@@H](c2ccc(F)c(Cc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H25FO6/c1-27-10-9-18-19(24)20(25)21(26)22(29-18)14-5-8-17(23)15(12-14)11-13-3-6-16(28-2)7-4-13/h3-9,12,19-22,24-26H,10-11H2,1-2H3/b18-9-/t19-,20+,21-,22+/m1/s1
InChIKeyKIMFYRWJGWFOIG-VMNJLFIXSA-N
XLogP2.11
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 11711921
[3,3-difluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl hydrogen carbonate
CID 70986864
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
1-fluoro-2-[(4-methoxyphenyl)methyl]benzene
CID 57312860
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile
CID 163568039
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
CID 11531542
sodium;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl carbonate;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dimethyloxan-2-yl]methyl carbonate;5-fluoro-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;methanolate
CID 158135687
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
CID 170242422
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol (CID 58592566) is (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol is COC/C=C1\O[C@@H](c2ccc(F)c(Cc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol?
The InChIKey is KIMFYRWJGWFOIG-VMNJLFIXSA-N. The full InChI is InChI=1S/C22H25FO6/c1-27-10-9-18-19(24)20(25)21(26)22(29-18)14-5-8-17(23)15(12-14)11-13-3-6-16(28-2)7-4-13/h3-9,12,19-22,24-26H,10-11H2,1-2H3/b18-9-/t19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol?
(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol has a molecular weight of 404.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol is sourced from PubChem (CID 58592566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).