1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone

C14H19NO5 — CID 98191056

IUPAC1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3/t8-,11+,12+,13-,14-/m1/s1
InChIKeyXGENSLWVQPEOBM-AEOCFKNESA-N
MW281.31 g/mol
LogP0.13
Rot. Bonds3

About 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone

1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone (PubChem CID 98191056) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
PubChem CID98191056
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3/t8-,11+,12+,13-,14-/m1/s1
InChIKeyXGENSLWVQPEOBM-AEOCFKNESA-N
XLogP0.13
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
N-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]acetamide
CID 7153148
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
(2R,3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 7300080
(2S,3R,4R,5R,6S)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 124751187
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
CID 162885608
1-[4-[[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]phenyl]ethanone
CID 124902744
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217
2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 51412271
1-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenyl]ethanone
CID 115577788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone (CID 98191056) is 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone?
The InChIKey is XGENSLWVQPEOBM-AEOCFKNESA-N. The full InChI is InChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3/t8-,11+,12+,13-,14-/m1/s1.
What are the key properties of 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone?
1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 98191056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).