1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone

C16H19NO7 — CID 154018567

IUPAC1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone
SMILESCC(=O)n1cc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc21
InChIInChI=1S/C16H19NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-6,12-16,18,20-22H,7H2,1H3/t12?,13-,14?,15?,16-/m1/s1
InChIKeyBVTHTINNTYALID-BLJPBYAASA-N
MW337.33 g/mol
LogP-0.52
Rot. Bonds3

About 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone

1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone (PubChem CID 154018567) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone
PubChem CID154018567
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone
SMILESCC(=O)n1cc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc21
InChIInChI=1S/C16H19NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-6,12-16,18,20-22H,7H2,1H3/t12?,13-,14?,15?,16-/m1/s1
InChIKeyBVTHTINNTYALID-BLJPBYAASA-N
XLogP-0.52
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66607407
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone
CID 57249492
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
CID 68628987
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
(2S,3R,4S,5R)-2-(6-bromo-1-methylindol-3-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 10109020

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone?
The IUPAC name of 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone (CID 154018567) is 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone is CC(=O)n1cc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc21.
What is the InChIKey of 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone?
The InChIKey is BVTHTINNTYALID-BLJPBYAASA-N. The full InChI is InChI=1S/C16H19NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-6,12-16,18,20-22H,7H2,1H3/t12?,13-,14?,15?,16-/m1/s1.
What are the key properties of 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone?
1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone has a molecular weight of 337.33 g/mol, XLogP of -0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone is sourced from PubChem (CID 154018567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).