4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid

C38H22O16 — CID 141415222

IUPAC4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)c(-c3c(C(=O)O)cc(OC(C)=O)c4c3C(=O)c3cccc(OC(C)=O)c3C4=O)c1C2=O
InChIInChI=1S/C38H22O16/c1-13(39)51-21-9-5-7-17-25(21)35(45)29-23(53-15(3)41)11-19(37(47)48)27(31(29)33(17)43)28-20(38(49)50)12-24(54-16(4)42)30-32(28)34(44)18-8-6-10-22(52-14(2)40)26(18)36(30)46/h5-12H,1-4H3,(H,47,48)(H,49,50)
InChIKeyDBBXQVQNQQPWFR-UHFFFAOYSA-N
MW734.58 g/mol
LogP4.00
Rot. Bonds7

About 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid

4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 141415222) has the molecular formula C38H22O16 and a molecular weight of 734.58 g/mol. Its IUPAC name is 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID141415222
Molecular FormulaC38H22O16
Molecular Weight734.58 g/mol
Exact Mass734.09
IUPAC Name4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)c(-c3c(C(=O)O)cc(OC(C)=O)c4c3C(=O)c3cccc(OC(C)=O)c3C4=O)c1C2=O
InChIInChI=1S/C38H22O16/c1-13(39)51-21-9-5-7-17-25(21)35(45)29-23(53-15(3)41)11-19(37(47)48)27(31(29)33(17)43)28-20(38(49)50)12-24(54-16(4)42)30-32(28)34(44)18-8-6-10-22(52-14(2)40)26(18)36(30)46/h5-12H,1-4H3,(H,47,48)(H,49,50)
InChIKeyDBBXQVQNQQPWFR-UHFFFAOYSA-N
XLogP4.00
TPSA248.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
CID 57034588
cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
CID 10385215
[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
CID 23258621
3-acetyloxy-2-methylbenzoic acid
CID 3798557
4,5-dimethoxy-1-[methyl(phenylmethoxy)carbamoyl]-9,10-dioxoanthracene-2-carboxylic acid
CID 174323310
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
8-formyloxy-9-oxofluorene-1-carboxylic acid
CID 121309144
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028

Frequently Asked Questions

What is the IUPAC name of 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid (CID 141415222) is 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)c(-c3c(C(=O)O)cc(OC(C)=O)c4c3C(=O)c3cccc(OC(C)=O)c3C4=O)c1C2=O.
What is the InChIKey of 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is DBBXQVQNQQPWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O16/c1-13(39)51-21-9-5-7-17-25(21)35(45)29-23(53-15(3)41)11-19(37(47)48)27(31(29)33(17)43)28-20(38(49)50)12-24(54-16(4)42)30-32(28)34(44)18-8-6-10-22(52-14(2)40)26(18)36(30)46/h5-12H,1-4H3,(H,47,48)(H,49,50).
What are the key properties of 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid?
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 734.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 141415222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).