2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid

C16H19NO9 — CID 134611764

IUPAC2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21
InChIInChI=1S/C16H19NO9/c18-5-10-12(21)13(22)14(23)16(26-10)25-6-1-2-9-7(3-6)8(4-11(19)20)15(24)17-9/h1-3,8,10,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t8-,10-,12-,13+,14-,16-/m1/s1
InChIKeyRYVAMWUBEGALRT-PYDBHASTSA-N
MW369.33 g/mol
LogP-1.62
Rot. Bonds5

About 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid

2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid (PubChem CID 134611764) has the molecular formula C16H19NO9 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid
PubChem CID134611764
Molecular FormulaC16H19NO9
Molecular Weight369.33 g/mol
Exact Mass369.11
IUPAC Name2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21
InChIInChI=1S/C16H19NO9/c18-5-10-12(21)13(22)14(23)16(26-10)25-6-1-2-9-7(3-6)8(4-11(19)20)15(24)17-9/h1-3,8,10,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t8-,10-,12-,13+,14-,16-/m1/s1
InChIKeyRYVAMWUBEGALRT-PYDBHASTSA-N
XLogP-1.62
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid
CID 25203466
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
(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
2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid
CID 57200737
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid (CID 134611764) is 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid is O=C(O)C[C@H]1C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21.
What is the InChIKey of 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid?
The InChIKey is RYVAMWUBEGALRT-PYDBHASTSA-N. The full InChI is InChI=1S/C16H19NO9/c18-5-10-12(21)13(22)14(23)16(26-10)25-6-1-2-9-7(3-6)8(4-11(19)20)15(24)17-9/h1-3,8,10,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t8-,10-,12-,13+,14-,16-/m1/s1.
What are the key properties of 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid?
2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid has a molecular weight of 369.33 g/mol, XLogP of -1.62, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 134611764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).