(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate

C22H22O11 — CID 627112

IUPAC(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(c1O)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1
InChIInChI=1S/C22H22O11/c1-8(23)31-12-6-13(30-5)18(27)16-15(12)19(28)14-11(17(16)26)7-22(4,29)21(33-10(3)25)20(14)32-9(2)24/h6,20-21,27,29H,7H2,1-5H3
InChIKeySGWBYQZIDOWEPV-UHFFFAOYSA-N
MW462.41 g/mol
LogP1.02
Rot. Bonds4

About (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate

(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate (PubChem CID 627112) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate.

Molecular Properties

Compound Name(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
PubChem CID627112
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(c1O)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1
InChIInChI=1S/C22H22O11/c1-8(23)31-12-6-13(30-5)18(27)16-15(12)19(28)14-11(17(16)26)7-22(4,29)21(33-10(3)25)20(14)32-9(2)24/h6,20-21,27,29H,7H2,1-5H3
InChIKeySGWBYQZIDOWEPV-UHFFFAOYSA-N
XLogP1.02
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The IUPAC name of (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate (CID 627112) is (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate.
What is the SMILES notation for (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The canonical SMILES for (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate is COc1cc(OC(C)=O)c2c(c1O)C(=O)C1=C(C2=O)C(OC(C)=O)C(OC(C)=O)C(C)(O)C1.
What is the InChIKey of (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
The InChIKey is SGWBYQZIDOWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c1-8(23)31-12-6-13(30-5)18(27)16-15(12)19(28)14-11(17(16)26)7-22(4,29)21(33-10(3)25)20(14)32-9(2)24/h6,20-21,27,29H,7H2,1-5H3.
What are the key properties of (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate?
(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate has a molecular weight of 462.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate is sourced from PubChem (CID 627112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).