[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate

C24H27NO9 — CID 98051875

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate
SMILESO=C(C[C@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO9/c26-14-7-5-13(6-8-14)9-10-32-24-22(30)21(29)20(28)18(34-24)12-33-19(27)11-16-15-3-1-2-4-17(15)25-23(16)31/h1-8,16,18,20-22,24,26,28-30H,9-12H2,(H,25,31)/t16-,18-,20-,21+,22-,24-/m1/s1
InChIKeyYOTVUKXKJYRTAR-XCTMEYGKSA-N
MW473.48 g/mol
LogP0.43
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate (PubChem CID 98051875) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate
PubChem CID98051875
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate
SMILESO=C(C[C@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO9/c26-14-7-5-13(6-8-14)9-10-32-24-22(30)21(29)20(28)18(34-24)12-33-19(27)11-16-15-3-1-2-4-17(15)25-23(16)31/h1-8,16,18,20-22,24,26,28-30H,9-12H2,(H,25,31)/t16-,18-,20-,21+,22-,24-/m1/s1
InChIKeyYOTVUKXKJYRTAR-XCTMEYGKSA-N
XLogP0.43
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate with MolForge

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Related Compounds

methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 118258691
methyl (4R,5Z,6R)-5-ethylidene-4-[2-oxo-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 125040210
(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 11972324
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate
CID 11192111
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 163054863
methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 10772084
methyl 5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171320153
methyl (5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(2S,3E)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 6443262
[(2S,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162899796
(2R,3R,4R,5S,6S)-2-(2-phenylethoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162882757
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
CID 71935549
methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 74202888

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate (CID 98051875) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate is O=C(C[C@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate?
The InChIKey is YOTVUKXKJYRTAR-XCTMEYGKSA-N. The full InChI is InChI=1S/C24H27NO9/c26-14-7-5-13(6-8-14)9-10-32-24-22(30)21(29)20(28)18(34-24)12-33-19(27)11-16-15-3-1-2-4-17(15)25-23(16)31/h1-8,16,18,20-22,24,26,28-30H,9-12H2,(H,25,31)/t16-,18-,20-,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate has a molecular weight of 473.48 g/mol, XLogP of 0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 98051875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).