8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one

C31H27NO8 — CID 99987621

IUPAC8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESO=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1
InChIInChI=1S/C31H27NO8/c33-22-16-24(18-6-2-1-3-7-18)40-31-26(28(35)30(37)29(36)27(22)31)21(15-25(34)32-10-12-38-13-11-32)20-14-19-8-4-5-9-23(19)39-17-20/h1-9,14,16,21,35-37H,10-13,15,17H2/t21-/m0/s1
InChIKeyBEKMYAZJJVWGMA-NRFANRHFSA-N
MW541.56 g/mol
LogP4.39
Rot. Bonds5

About 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one

8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one (PubChem CID 99987621) has the molecular formula C31H27NO8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
PubChem CID99987621
Molecular FormulaC31H27NO8
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC Name8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESO=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1
InChIInChI=1S/C31H27NO8/c33-22-16-24(18-6-2-1-3-7-18)40-31-26(28(35)30(37)29(36)27(22)31)21(15-25(34)32-10-12-38-13-11-32)20-14-19-8-4-5-9-23(19)39-17-20/h1-9,14,16,21,35-37H,10-13,15,17H2/t21-/m0/s1
InChIKeyBEKMYAZJJVWGMA-NRFANRHFSA-N
XLogP4.39
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99983743
5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99996288
8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
CID 99992509
5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 91637298
5,7-dihydroxy-8-(3-morpholin-4-yl-3-oxo-1-phenylpropyl)-2-phenylchromen-4-one
CID 71827102
5,6,7-trihydroxy-8-[(1R)-1-(6-methoxy-4-oxochromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99987389
5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 97424683
3-[1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-morpholin-4-yl-3-oxopropyl]-1H-quinolin-2-one
CID 71827278
5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 71826677
4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid
CID 124875895
5,7-dihydroxy-8-[(1R)-3-morpholin-4-yl-3-oxo-1-quinolin-6-ylpropyl]-2-phenylchromen-4-one
CID 97424403
methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate
CID 98885075

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The IUPAC name of 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one (CID 99987621) is 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one is O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1.
What is the InChIKey of 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The InChIKey is BEKMYAZJJVWGMA-NRFANRHFSA-N. The full InChI is InChI=1S/C31H27NO8/c33-22-16-24(18-6-2-1-3-7-18)40-31-26(28(35)30(37)29(36)27(22)31)21(15-25(34)32-10-12-38-13-11-32)20-14-19-8-4-5-9-23(19)39-17-20/h1-9,14,16,21,35-37H,10-13,15,17H2/t21-/m0/s1.
What are the key properties of 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one has a molecular weight of 541.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(2H-chromen-3-yl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 99987621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).