(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H16FNO6 — CID 100960338

IUPAC(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c[nH]c3ccc(F)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16FNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1
InChIKeyABKGRYCXTZWDHE-RKQHYHRCSA-N
MW313.28 g/mol
LogP-0.51
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 100960338) has the molecular formula C14H16FNO6 and a molecular weight of 313.28 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID100960338
Molecular FormulaC14H16FNO6
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2c[nH]c3ccc(F)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16FNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1
InChIKeyABKGRYCXTZWDHE-RKQHYHRCSA-N
XLogP-0.51
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 100960338) is (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(F)cc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ABKGRYCXTZWDHE-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H16FNO6/c15-6-1-2-8-7(3-6)9(4-16-8)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 313.28 g/mol, XLogP of -0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 100960338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).