(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate

C14H19NO6 — CID 23874506

IUPAC(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3
InChIKeyXLGJBANZFAQPOK-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.29
Rot. Bonds3

About (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate

(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate (PubChem CID 23874506) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
PubChem CID23874506
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3
InChIKeyXLGJBANZFAQPOK-UHFFFAOYSA-N
XLogP-0.29
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate
CID 51693364
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
CID 22822590
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
CID 10825072
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
CID 162861331
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
1-O-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] 6-O-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate
CID 71524390
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
cyclopentyl 2-(methylamino)benzoate
CID 61278607

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate?
The IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate (CID 23874506) is (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate?
The canonical SMILES for (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate is CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate?
The InChIKey is XLGJBANZFAQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3.
What are the key properties of (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate?
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate has a molecular weight of 297.31 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate is sourced from PubChem (CID 23874506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).