methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

C26H18O7 — CID 125121922

IUPACmethyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C26H18O7/c1-31-26(30)15-7-5-14(6-8-15)11-21-24(29)18-9-10-20-23(25(18)33-21)19(13-22(28)32-20)16-3-2-4-17(27)12-16/h2-12,19,27H,13H2,1H3/b21-11-/t19-/m0/s1
InChIKeyAGVFQGJATWQOII-POJBONIESA-N
MW442.42 g/mol
LogP4.24
Rot. Bonds3

About methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (PubChem CID 125121922) has the molecular formula C26H18O7 and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
PubChem CID125121922
Molecular FormulaC26H18O7
Molecular Weight442.42 g/mol
Exact Mass442.11
IUPAC Namemethyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C26H18O7/c1-31-26(30)15-7-5-14(6-8-15)11-21-24(29)18-9-10-20-23(25(18)33-21)19(13-22(28)32-20)16-3-2-4-17(27)12-16/h2-12,19,27H,13H2,1H3/b21-11-/t19-/m0/s1
InChIKeyAGVFQGJATWQOII-POJBONIESA-N
XLogP4.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091452
methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091665
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 163091151
(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879602
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163090720
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate
CID 163091497
(2Z,9S)-2-(furan-2-ylmethylidene)-9-(3-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879750
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314
(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124875185
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (CID 125121922) is methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The InChIKey is AGVFQGJATWQOII-POJBONIESA-N. The full InChI is InChI=1S/C26H18O7/c1-31-26(30)15-7-5-14(6-8-15)11-21-24(29)18-9-10-20-23(25(18)33-21)19(13-22(28)32-20)16-3-2-4-17(27)12-16/h2-12,19,27H,13H2,1H3/b21-11-/t19-/m0/s1.
What are the key properties of methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate has a molecular weight of 442.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is sourced from PubChem (CID 125121922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).