(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid

C17H19NO8 — CID 91044078

IUPAC(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(Cc1c[nH]c2ccccc12)O[C@H]1C(C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO8/c19-7-11-13(21)14(22)15(16(25-11)17(23)24)26-12(20)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11,13-16,18-19,21-22H,5,7H2,(H,23,24)/t11-,13-,14+,15-,16?/m1/s1
InChIKeyXQONSZXCZCWLBP-YJUJGKJLSA-N
MW365.34 g/mol
LogP-0.81
Rot. Bonds5

About (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid

(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid (PubChem CID 91044078) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
PubChem CID91044078
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(Cc1c[nH]c2ccccc12)O[C@H]1C(C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO8/c19-7-11-13(21)14(22)15(16(25-11)17(23)24)26-12(20)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11,13-16,18-19,21-22H,5,7H2,(H,23,24)/t11-,13-,14+,15-,16?/m1/s1
InChIKeyXQONSZXCZCWLBP-YJUJGKJLSA-N
XLogP-0.81
TPSA149.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;1H-indol-3-ol
CID 69217007
(2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid
CID 146662836
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11843276
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22849187
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 174950974
[2-(1H-indol-3-yl)-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methylsulfanyl]ethylidene]sulfamic acid
CID 162996184

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid (CID 91044078) is (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid is O=C(Cc1c[nH]c2ccccc12)O[C@H]1C(C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid?
The InChIKey is XQONSZXCZCWLBP-YJUJGKJLSA-N. The full InChI is InChI=1S/C17H19NO8/c19-7-11-13(21)14(22)15(16(25-11)17(23)24)26-12(20)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11,13-16,18-19,21-22H,5,7H2,(H,23,24)/t11-,13-,14+,15-,16?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid?
(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid has a molecular weight of 365.34 g/mol, XLogP of -0.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91044078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).