(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate

C24H24O12 — CID 163053408

IUPAC(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1OC(C)=O
InChIInChI=1S/C24H24O12/c1-9(25)33-15-8-13(32-6)7-14-16(15)20(30)17-18(19(14)29)22(35-11(3)27)24(5,31)23(36-12(4)28)21(17)34-10(2)26/h7-8,21-23,31H,1-6H3
InChIKeyBBNIRZPZESGMEK-UHFFFAOYSA-N
MW504.44 g/mol
LogP0.86
Rot. Bonds5

About (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate

(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate (PubChem CID 163053408) has the molecular formula C24H24O12 and a molecular weight of 504.44 g/mol. Its IUPAC name is (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate.

Molecular Properties

Compound Name(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
PubChem CID163053408
Molecular FormulaC24H24O12
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1OC(C)=O
InChIInChI=1S/C24H24O12/c1-9(25)33-15-8-13(32-6)7-14-16(15)20(30)17-18(19(14)29)22(35-11(3)27)24(5,31)23(36-12(4)28)21(17)34-10(2)26/h7-8,21-23,31H,1-6H3
InChIKeyBBNIRZPZESGMEK-UHFFFAOYSA-N
XLogP0.86
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
CID 57380591
(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
CID 627112
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
CID 139191021
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
CID 59502109
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880
[8-acetyloxy-6-(3-methoxy-5-methylphenyl)-3,4,5-trimethyl-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 159571610
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439

Frequently Asked Questions

What is the IUPAC name of (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The IUPAC name of (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate (CID 163053408) is (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate.
What is the SMILES notation for (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The canonical SMILES for (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate is COc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1OC(C)=O.
What is the InChIKey of (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The InChIKey is BBNIRZPZESGMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O12/c1-9(25)33-15-8-13(32-6)7-14-16(15)20(30)17-18(19(14)29)22(35-11(3)27)24(5,31)23(36-12(4)28)21(17)34-10(2)26/h7-8,21-23,31H,1-6H3.
What are the key properties of (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate has a molecular weight of 504.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate is sourced from PubChem (CID 163053408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).