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

C18H21NO7 — CID 129087941

IUPAC3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1oc2cc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)ccc2cc1C1CC1
InChIInChI=1S/C18H21NO7/c20-7-13-15(21)16(22)14(18(24)26-13)19-10-4-3-9-5-11(8-1-2-8)17(23)25-12(9)6-10/h3-6,8,13-16,18-22,24H,1-2,7H2/t13?,14?,15-,16-,18?/m0/s1
InChIKeyXMWRYVRQLXSAAD-YZWRWTPUSA-N
MW363.37 g/mol
LogP-0.12
Rot. Bonds4

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

3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129087941) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID129087941
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESO=c1oc2cc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)ccc2cc1C1CC1
InChIInChI=1S/C18H21NO7/c20-7-13-15(21)16(22)14(18(24)26-13)19-10-4-3-9-5-11(8-1-2-8)17(23)25-12(9)6-10/h3-6,8,13-16,18-22,24H,1-2,7H2/t13?,14?,15-,16-,18?/m0/s1
InChIKeyXMWRYVRQLXSAAD-YZWRWTPUSA-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 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one with MolForge

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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-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
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-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
4-cyclopropyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782853
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
CID 126591227
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129087941) is 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1oc2cc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)ccc2cc1C1CC1.
What is the InChIKey of 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is XMWRYVRQLXSAAD-YZWRWTPUSA-N. The full InChI is InChI=1S/C18H21NO7/c20-7-13-15(21)16(22)14(18(24)26-13)19-10-4-3-9-5-11(8-1-2-8)17(23)25-12(9)6-10/h3-6,8,13-16,18-22,24H,1-2,7H2/t13?,14?,15-,16-,18?/m0/s1.
What are the key properties of 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
3-cyclopropyl-7-[[(4S,5R)-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 3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129087941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).