(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid

C16H19NO8 — CID 139024245

IUPAC(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccc3[nH]cc(CCO)c3c2)C(O)C(O)[C@H]1O
InChIInChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/t11?,12-,13?,14?,16-/m1/s1
InChIKeyNFLHLWRXDOXSCF-JVVFDMMPSA-N
MW353.33 g/mol
LogP-1.03
Rot. Bonds5

About (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid

(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid (PubChem CID 139024245) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
PubChem CID139024245
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2ccc3[nH]cc(CCO)c3c2)C(O)C(O)[C@H]1O
InChIInChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/t11?,12-,13?,14?,16-/m1/s1
InChIKeyNFLHLWRXDOXSCF-JVVFDMMPSA-N
XLogP-1.03
TPSA152.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 134819974
(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 95566279
2-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222544
2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222271
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid (CID 139024245) is (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2ccc3[nH]cc(CCO)c3c2)C(O)C(O)[C@H]1O.
What is the InChIKey of (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is NFLHLWRXDOXSCF-JVVFDMMPSA-N. The full InChI is InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/t11?,12-,13?,14?,16-/m1/s1.
What are the key properties of (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid?
(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of -1.03, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 139024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).