(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide

C21H15BrO9 — CID 90484364

IUPAC(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
SMILESBr.CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21
InChIInChI=1S/C21H14O9.BrH/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19;/h4-8H,1-3H3;1H
InChIKeyLAGJTQPOXNZBPX-UHFFFAOYSA-N
MW491.25 g/mol
LogP4.05
Rot. Bonds3

About (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide

(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide (PubChem CID 90484364) has the molecular formula C21H15BrO9 and a molecular weight of 491.25 g/mol. Its IUPAC name is (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide.

Molecular Properties

Compound Name(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
PubChem CID90484364
Molecular FormulaC21H15BrO9
Molecular Weight491.25 g/mol
Exact Mass489.99
IUPAC Name(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
SMILESBr.CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21
InChIInChI=1S/C21H14O9.BrH/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19;/h4-8H,1-3H3;1H
InChIKeyLAGJTQPOXNZBPX-UHFFFAOYSA-N
XLogP4.05
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
CID 146458177

Frequently Asked Questions

What is the IUPAC name of (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide?
The IUPAC name of (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide (CID 90484364) is (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide.
What is the SMILES notation for (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide?
The canonical SMILES for (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide is Br.CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21.
What is the InChIKey of (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide?
The InChIKey is LAGJTQPOXNZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O9.BrH/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19;/h4-8H,1-3H3;1H.
What are the key properties of (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide?
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide has a molecular weight of 491.25 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide is sourced from PubChem (CID 90484364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).