2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one

C30H24O8 — CID 121442082

IUPAC2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one
SMILESCOCOc1ccc2c(=O)c(-c3c(C(C)=O)cc4c(=O)c5cc(C)c(C)cc5oc4c3C(C)=O)coc2c1
InChIInChI=1S/C30H24O8/c1-14-8-21-25(9-15(14)2)38-30-22(29(21)34)11-20(16(3)31)27(26(30)17(4)32)23-12-36-24-10-18(37-13-35-5)6-7-19(24)28(23)33/h6-12H,13H2,1-5H3
InChIKeyRVUCZNFETKEPHH-UHFFFAOYSA-N
MW512.51 g/mol
LogP5.72
Rot. Bonds6

About 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one

2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one (PubChem CID 121442082) has the molecular formula C30H24O8 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one
PubChem CID121442082
Molecular FormulaC30H24O8
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one
SMILESCOCOc1ccc2c(=O)c(-c3c(C(C)=O)cc4c(=O)c5cc(C)c(C)cc5oc4c3C(C)=O)coc2c1
InChIInChI=1S/C30H24O8/c1-14-8-21-25(9-15(14)2)38-30-22(29(21)34)11-20(16(3)31)27(26(30)17(4)32)23-12-36-24-10-18(37-13-35-5)6-7-19(24)28(23)33/h6-12H,13H2,1-5H3
InChIKeyRVUCZNFETKEPHH-UHFFFAOYSA-N
XLogP5.72
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
CID 121442037
2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121435059
2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121443333
5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
CID 121443255
3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one
CID 140728408
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate
CID 71656639
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 4672101
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 163381475
5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
CID 12044925
methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
CID 55565542

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one?
The IUPAC name of 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one (CID 121442082) is 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one?
The canonical SMILES for 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one is COCOc1ccc2c(=O)c(-c3c(C(C)=O)cc4c(=O)c5cc(C)c(C)cc5oc4c3C(C)=O)coc2c1.
What is the InChIKey of 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one?
The InChIKey is RVUCZNFETKEPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O8/c1-14-8-21-25(9-15(14)2)38-30-22(29(21)34)11-20(16(3)31)27(26(30)17(4)32)23-12-36-24-10-18(37-13-35-5)6-7-19(24)28(23)33/h6-12H,13H2,1-5H3.
What are the key properties of 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one?
2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one has a molecular weight of 512.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one is sourced from PubChem (CID 121442082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).