[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate

C25H20O11 — CID 146458177

IUPAC[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CC(C)=O)c(OC(=O)CC(C)=O)cc12
InChIInChI=1S/C25H20O11/c1-12(26)6-22(29)33-15-4-5-16-17-10-20(34-23(30)7-13(2)27)21(35-24(31)8-14(3)28)11-18(17)25(32)36-19(16)9-15/h4-5,9-11H,6-8H2,1-3H3
InChIKeyLRHPSCSDTYHDGO-UHFFFAOYSA-N
MW496.42 g/mol
LogP2.60
Rot. Bonds9

About [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate

[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate (PubChem CID 146458177) has the molecular formula C25H20O11 and a molecular weight of 496.42 g/mol. Its IUPAC name is [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
PubChem CID146458177
Molecular FormulaC25H20O11
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CC(C)=O)c(OC(=O)CC(C)=O)cc12
InChIInChI=1S/C25H20O11/c1-12(26)6-22(29)33-15-4-5-16-17-10-20(34-23(30)7-13(2)27)21(35-24(31)8-14(3)28)11-18(17)25(32)36-19(16)9-15/h4-5,9-11H,6-8H2,1-3H3
InChIKeyLRHPSCSDTYHDGO-UHFFFAOYSA-N
XLogP2.60
TPSA160.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
CID 122686560
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
CID 56596785
[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
CID 169238748
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
CID 144582492
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
8-(2-hydroxyethoxy)-3-methylbenzo[c]chromen-6-one
CID 167621734
(8,9,10-trimethoxy-6-oxobenzo[c]chromen-3-yl) 2-(4-ethylphenoxy)acetate
CID 19168458
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972

Frequently Asked Questions

What is the IUPAC name of [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate?
The IUPAC name of [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate (CID 146458177) is [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate.
What is the SMILES notation for [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate?
The canonical SMILES for [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate is CC(=O)CC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CC(C)=O)c(OC(=O)CC(C)=O)cc12.
What is the InChIKey of [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate?
The InChIKey is LRHPSCSDTYHDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O11/c1-12(26)6-22(29)33-15-4-5-16-17-10-20(34-23(30)7-13(2)27)21(35-24(31)8-14(3)28)11-18(17)25(32)36-19(16)9-15/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate?
[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate has a molecular weight of 496.42 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate is sourced from PubChem (CID 146458177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).