(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol

C21H23FO7 — CID 170242422

IUPAC(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23FO7/c1-26-21-19(25)17(23)18(24)20(29-21)12-3-4-14(22)13(10-12)8-11-2-5-15-16(9-11)28-7-6-27-15/h2-5,9-10,17-21,23-25H,6-8H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyODMQZKPSNIHBGE-MJCUULBUSA-N
MW406.41 g/mol
LogP1.31
Rot. Bonds4

About (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 170242422) has the molecular formula C21H23FO7 and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID170242422
Molecular FormulaC21H23FO7
Molecular Weight406.41 g/mol
Exact Mass406.14
IUPAC Name(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23FO7/c1-26-21-19(25)17(23)18(24)20(29-21)12-3-4-14(22)13(10-12)8-11-2-5-15-16(9-11)28-7-6-27-15/h2-5,9-10,17-21,23-25H,6-8H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyODMQZKPSNIHBGE-MJCUULBUSA-N
XLogP1.31
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
(2S,3R,4R,5S,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
CID 66562732
(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol
CID 170242447
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 71110873
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is ODMQZKPSNIHBGE-MJCUULBUSA-N. The full InChI is InChI=1S/C21H23FO7/c1-26-21-19(25)17(23)18(24)20(29-21)12-3-4-14(22)13(10-12)8-11-2-5-15-16(9-11)28-7-6-27-15/h2-5,9-10,17-21,23-25H,6-8H2,1H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 406.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 170242422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).