2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid

C28H20O12 — CID 58911344

IUPAC2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid
SMILESCOCc1c(-c2cc3c(=O)c4cc(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIInChI=1S/C28H20O12/c1-9-11(4-13-23(33)12-5-15(30)16(31)6-18(12)39-27(13)20(9)10(2)29)26-14(8-38-3)24(34)21-19(40-26)7-17(32)25(35)22(21)28(36)37/h4-7,30-32,35H,8H2,1-3H3,(H,36,37)
InChIKeyUHDHMAWGKPVMNM-UHFFFAOYSA-N
MW548.46 g/mol
LogP3.90
Rot. Bonds5

About 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid

2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid (PubChem CID 58911344) has the molecular formula C28H20O12 and a molecular weight of 548.46 g/mol. Its IUPAC name is 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid
PubChem CID58911344
Molecular FormulaC28H20O12
Molecular Weight548.46 g/mol
Exact Mass548.10
IUPAC Name2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid
SMILESCOCc1c(-c2cc3c(=O)c4cc(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIInChI=1S/C28H20O12/c1-9-11(4-13-23(33)12-5-15(30)16(31)6-18(12)39-27(13)20(9)10(2)29)26-14(8-38-3)24(34)21-19(40-26)7-17(32)25(35)22(21)28(36)37/h4-7,30-32,35H,8H2,1-3H3,(H,36,37)
InChIKeyUHDHMAWGKPVMNM-UHFFFAOYSA-N
XLogP3.90
TPSA204.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid?
The IUPAC name of 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid (CID 58911344) is 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid.
What is the SMILES notation for 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid?
The canonical SMILES for 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid is COCc1c(-c2cc3c(=O)c4cc(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O.
What is the InChIKey of 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid?
The InChIKey is UHDHMAWGKPVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O12/c1-9-11(4-13-23(33)12-5-15(30)16(31)6-18(12)39-27(13)20(9)10(2)29)26-14(8-38-3)24(34)21-19(40-26)7-17(32)25(35)22(21)28(36)37/h4-7,30-32,35H,8H2,1-3H3,(H,36,37).
What are the key properties of 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid?
2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid has a molecular weight of 548.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthen-2-yl)-6,7-dihydroxy-3-(methoxymethyl)-4-oxochromene-5-carboxylic acid is sourced from PubChem (CID 58911344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).