methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate

C28H20O8 — CID 163091151

IUPACmethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Oc3ccc4c(c32)OC(=Cc2ccc3c(c2)OCCO3)C4=O)cc1
InChIInChI=1S/C28H20O8/c1-32-28(31)17-5-3-16(4-6-17)19-14-24(29)35-21-9-7-18-26(30)23(36-27(18)25(19)21)13-15-2-8-20-22(12-15)34-11-10-33-20/h2-9,12-13,19H,10-11,14H2,1H3
InChIKeySOSIAPSNEKANNA-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.30
Rot. Bonds3

About methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate

methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate (PubChem CID 163091151) has the molecular formula C28H20O8 and a molecular weight of 484.46 g/mol. Its IUPAC name is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
PubChem CID163091151
Molecular FormulaC28H20O8
Molecular Weight484.46 g/mol
Exact Mass484.12
IUPAC Namemethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Oc3ccc4c(c32)OC(=Cc2ccc3c(c2)OCCO3)C4=O)cc1
InChIInChI=1S/C28H20O8/c1-32-28(31)17-5-3-16(4-6-17)19-14-24(29)35-21-9-7-18-26(30)23(36-27(18)25(19)21)13-15-2-8-20-22(12-15)34-11-10-33-20/h2-9,12-13,19H,10-11,14H2,1H3
InChIKeySOSIAPSNEKANNA-UHFFFAOYSA-N
XLogP4.30
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162976348
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
(2E)-9-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586158
methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 125121922
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110207771
methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091665
(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
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206492
(2Z,9R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3,4,5-trifluorophenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124876181
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?
The IUPAC name of 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) is methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate is COC(=O)c1ccc(C2CC(=O)Oc3ccc4c(c32)OC(=Cc2ccc3c(c2)OCCO3)C4=O)cc1.
What is the InChIKey of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?
The InChIKey is SOSIAPSNEKANNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8/c1-32-28(31)17-5-3-16(4-6-17)19-14-24(29)35-21-9-7-18-26(30)23(36-27(18)25(19)21)13-15-2-8-20-22(12-15)34-11-10-33-20/h2-9,12-13,19H,10-11,14H2,1H3.
What are the key properties of methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate has a molecular weight of 484.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate is sourced from PubChem (CID 163091151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).