7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one

C17H21NO6 — CID 129099727

IUPAC7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
SMILESCc1cc2ccc(NC3C(C)OC(CO)C(O)C3O)cc2oc1=O
InChIInChI=1S/C17H21NO6/c1-8-5-10-3-4-11(6-12(10)24-17(8)22)18-14-9(2)23-13(7-19)15(20)16(14)21/h3-6,9,13-16,18-21H,7H2,1-2H3
InChIKeyDZALCOQXAWHPHU-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.38
Rot. Bonds3

About 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one

7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one (PubChem CID 129099727) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
PubChem CID129099727
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
SMILESCc1cc2ccc(NC3C(C)OC(CO)C(O)C3O)cc2oc1=O
InChIInChI=1S/C17H21NO6/c1-8-5-10-3-4-11(6-12(10)24-17(8)22)18-14-9(2)23-13(7-19)15(20)16(14)21/h3-6,9,13-16,18-21H,7H2,1-2H3
InChIKeyDZALCOQXAWHPHU-UHFFFAOYSA-N
XLogP0.38
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one
CID 129099731
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
7-[[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]chromen-2-one
CID 118450127
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813

Frequently Asked Questions

What is the IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one?
The IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one (CID 129099727) is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one.
What is the SMILES notation for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one?
The canonical SMILES for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one is Cc1cc2ccc(NC3C(C)OC(CO)C(O)C3O)cc2oc1=O.
What is the InChIKey of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one?
The InChIKey is DZALCOQXAWHPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-8-5-10-3-4-11(6-12(10)24-17(8)22)18-14-9(2)23-13(7-19)15(20)16(14)21/h3-6,9,13-16,18-21H,7H2,1-2H3.
What are the key properties of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one?
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one has a molecular weight of 335.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one is sourced from PubChem (CID 129099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).