3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one

C26H25NO8 — CID 90089271

IUPAC3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1(c1ccccc1)c1cc(OC2OC(CO)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C26H25NO8/c28-13-20-21(30)22(31)23(32)24(35-20)34-15-10-11-19(29)17(12-15)26(14-6-2-1-3-7-14)16-8-4-5-9-18(16)27-25(26)33/h1-12,20-24,28-32H,13H2,(H,27,33)
InChIKeySXKKYEAOAARZTB-UHFFFAOYSA-N
MW479.49 g/mol
LogP0.86
Rot. Bonds5

About 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one

3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one (PubChem CID 90089271) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one
PubChem CID90089271
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1(c1ccccc1)c1cc(OC2OC(CO)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C26H25NO8/c28-13-20-21(30)22(31)23(32)24(35-20)34-15-10-11-19(29)17(12-15)26(14-6-2-1-3-7-14)16-8-4-5-9-18(16)27-25(26)33/h1-12,20-24,28-32H,13H2,(H,27,33)
InChIKeySXKKYEAOAARZTB-UHFFFAOYSA-N
XLogP0.86
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57046567
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
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
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one?
The IUPAC name of 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one (CID 90089271) is 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one.
What is the SMILES notation for 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one?
The canonical SMILES for 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one is O=C1Nc2ccccc2C1(c1ccccc1)c1cc(OC2OC(CO)C(O)C(O)C2O)ccc1O.
What is the InChIKey of 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one?
The InChIKey is SXKKYEAOAARZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c28-13-20-21(30)22(31)23(32)24(35-20)34-15-10-11-19(29)17(12-15)26(14-6-2-1-3-7-14)16-8-4-5-9-18(16)27-25(26)33/h1-12,20-24,28-32H,13H2,(H,27,33).
What are the key properties of 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one?
3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one has a molecular weight of 479.49 g/mol, XLogP of 0.86, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one is sourced from PubChem (CID 90089271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).