3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C16H19NO7 — CID 129100316

IUPAC3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1cc2ccc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)cc2oc1=O
InChIInChI=1S/C16H19NO7/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)17-12-14(20)13(19)11(6-18)24-16(12)22/h2-5,11-14,16-20,22H,6H2,1H3/t11?,12-,13+,14?,16?/m0/s1
InChIKeyDXRAGWOLLSSOFO-FMTCMYSGSA-N
MW337.33 g/mol
LogP-0.69
Rot. Bonds3

About 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129100316) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID129100316
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1cc2ccc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)cc2oc1=O
InChIInChI=1S/C16H19NO7/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)17-12-14(20)13(19)11(6-18)24-16(12)22/h2-5,11-14,16-20,22H,6H2,1H3/t11?,12-,13+,14?,16?/m0/s1
InChIKeyDXRAGWOLLSSOFO-FMTCMYSGSA-N
XLogP-0.69
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
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
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
4-methyl-3-pyridin-4-yl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087901

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129100316) is 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is Cc1cc2ccc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)cc2oc1=O.
What is the InChIKey of 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is DXRAGWOLLSSOFO-FMTCMYSGSA-N. The full InChI is InChI=1S/C16H19NO7/c1-7-4-8-2-3-9(5-10(8)23-15(7)21)17-12-14(20)13(19)11(6-18)24-16(12)22/h2-5,11-14,16-20,22H,6H2,1H3/t11?,12-,13+,14?,16?/m0/s1.
What are the key properties of 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 337.33 g/mol, XLogP of -0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129100316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).