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

C18H21NO7 — CID 140782853

IUPAC4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1cc(C2CC2)c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1
InChIInChI=1S/C18H21NO7/c20-7-13-16(22)17(23)15(18(24)26-13)19-9-3-4-10-11(8-1-2-8)6-14(21)25-12(10)5-9/h3-6,8,13,15-20,22-24H,1-2,7H2/t13?,15?,16-,17-,18-/m1/s1
InChIKeyPWQHUVPZBZEHNC-NLZHUQCOSA-N
MW363.37 g/mol
LogP-0.12
Rot. Bonds4

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

4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 140782853) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID140782853
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1cc(C2CC2)c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1
InChIInChI=1S/C18H21NO7/c20-7-13-16(22)17(23)15(18(24)26-13)19-9-3-4-10-11(8-1-2-8)6-14(21)25-12(10)5-9/h3-6,8,13,15-20,22-24H,1-2,7H2/t13?,15?,16-,17-,18-/m1/s1
InChIKeyPWQHUVPZBZEHNC-NLZHUQCOSA-N
XLogP-0.12
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one with MolForge

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Related Compounds

4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
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
4-methyl-3-pyridin-4-yl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087901
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565244

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 140782853) is 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1cc(C2CC2)c2ccc(NC3[C@H](O)OC(CO)[C@@H](O)[C@@H]3O)cc2o1.
What is the InChIKey of 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is PWQHUVPZBZEHNC-NLZHUQCOSA-N. The full InChI is InChI=1S/C18H21NO7/c20-7-13-16(22)17(23)15(18(24)26-13)19-9-3-4-10-11(8-1-2-8)6-14(21)25-12(10)5-9/h3-6,8,13,15-20,22-24H,1-2,7H2/t13?,15?,16-,17-,18-/m1/s1.
What are the key properties of 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 363.37 g/mol, XLogP of -0.12, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 140782853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).