(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H23FO5 — CID 170378887

IUPAC(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(CC3=Cc4ccccc4C3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23FO5/c23-17-6-5-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-7-13-3-1-2-4-14(13)8-12/h1-7,10,18-22,24-27H,8-9,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeySLYVMQWOZLGQCM-BDHVOXNPSA-N
MW386.42 g/mol
LogP1.52
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170378887) has the molecular formula C22H23FO5 and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170378887
Molecular FormulaC22H23FO5
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(CC3=Cc4ccccc4C3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23FO5/c23-17-6-5-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-7-13-3-1-2-4-14(13)8-12/h1-7,10,18-22,24-27H,8-9,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeySLYVMQWOZLGQCM-BDHVOXNPSA-N
XLogP1.52
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(3,4,5,6,7-pentadeuterio-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162641755
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66606997
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583045
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 71057560
3-[5-[[2-fluoro-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzonitrile
CID 67086059
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170378887) is (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(F)c(CC3=Cc4ccccc4C3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SLYVMQWOZLGQCM-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H23FO5/c23-17-6-5-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-7-13-3-1-2-4-14(13)8-12/h1-7,10,18-22,24-27H,8-9,11H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-fluoro-3-(1H-inden-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170378887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).