methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate

C31H24O10 — CID 98885075

IUPACmethyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate
SMILESCOC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C31H24O10/c1-38-24(33)14-19(22-13-12-21(40-22)17-8-10-18(11-9-17)31(37)39-2)25-27(34)29(36)28(35)26-20(32)15-23(41-30(25)26)16-6-4-3-5-7-16/h3-13,15,19,34-36H,14H2,1-2H3/t19-/m1/s1
InChIKeyOMTYAVMNZCQKEU-LJQANCHMSA-N
MW556.52 g/mol
LogP5.32
Rot. Bonds7

About methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate

methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate (PubChem CID 98885075) has the molecular formula C31H24O10 and a molecular weight of 556.52 g/mol. Its IUPAC name is methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate
PubChem CID98885075
Molecular FormulaC31H24O10
Molecular Weight556.52 g/mol
Exact Mass556.14
IUPAC Namemethyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate
SMILESCOC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C31H24O10/c1-38-24(33)14-19(22-13-12-21(40-22)17-8-10-18(11-9-17)31(37)39-2)25-27(34)29(36)28(35)26-20(32)15-23(41-30(25)26)16-6-4-3-5-7-16/h3-13,15,19,34-36H,14H2,1-2H3/t19-/m1/s1
InChIKeyOMTYAVMNZCQKEU-LJQANCHMSA-N
XLogP5.32
TPSA156.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 97424607
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
methyl 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl 5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 75491051
methyl (3R)-5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 97487762
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate?
The IUPAC name of 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) is methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate is COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate?
The InChIKey is OMTYAVMNZCQKEU-LJQANCHMSA-N. The full InChI is InChI=1S/C31H24O10/c1-38-24(33)14-19(22-13-12-21(40-22)17-8-10-18(11-9-17)31(37)39-2)25-27(34)29(36)28(35)26-20(32)15-23(41-30(25)26)16-6-4-3-5-7-16/h3-13,15,19,34-36H,14H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate?
methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate has a molecular weight of 556.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1S)-3-methoxy-3-oxo-1-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propyl]furan-2-yl]benzoate is sourced from PubChem (CID 98885075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).