3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

C25H26O12 — CID 57279645

IUPAC3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
SMILESCOc1ccc(OC)c2c1C(=O)c1c(C)c(C(=O)O)c(OC)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C25H26O12/c1-8-12-16(20(29)15-10(35-3)6-5-9(34-2)14(15)19(12)28)17(23(36-4)13(8)25(32)33)24-22(31)21(30)18(27)11(7-26)37-24/h5-6,11,18,21-22,24,26-27,30-31H,7H2,1-4H3,(H,32,33)/t11-,18-,21+,22-,24?/m1/s1
InChIKeyJVTPOWAFFZQNIW-AKTUCWDGSA-N
MW518.47 g/mol
LogP0.01
Rot. Bonds6

About 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid (PubChem CID 57279645) has the molecular formula C25H26O12 and a molecular weight of 518.47 g/mol. Its IUPAC name is 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
PubChem CID57279645
Molecular FormulaC25H26O12
Molecular Weight518.47 g/mol
Exact Mass518.14
IUPAC Name3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
SMILESCOc1ccc(OC)c2c1C(=O)c1c(C)c(C(=O)O)c(OC)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C25H26O12/c1-8-12-16(20(29)15-10(35-3)6-5-9(34-2)14(15)19(12)28)17(23(36-4)13(8)25(32)33)24-22(31)21(30)18(27)11(7-26)37-24/h5-6,11,18,21-22,24,26-27,30-31H,7H2,1-4H3,(H,32,33)/t11-,18-,21+,22-,24?/m1/s1
InChIKeyJVTPOWAFFZQNIW-AKTUCWDGSA-N
XLogP0.01
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid with MolForge

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Related Compounds

ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
CID 126957938
lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
CID 131674748
aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
CID 91886390
CID 54681737
CID 54681737
2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 58786224
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 141216919
3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
CID 87271257
(E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
CID 50942028
[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 90392297
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337

Frequently Asked Questions

What is the IUPAC name of 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid?
The IUPAC name of 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid (CID 57279645) is 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid.
What is the SMILES notation for 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid?
The canonical SMILES for 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid is COc1ccc(OC)c2c1C(=O)c1c(C)c(C(=O)O)c(OC)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O.
What is the InChIKey of 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid?
The InChIKey is JVTPOWAFFZQNIW-AKTUCWDGSA-N. The full InChI is InChI=1S/C25H26O12/c1-8-12-16(20(29)15-10(35-3)6-5-9(34-2)14(15)19(12)28)17(23(36-4)13(8)25(32)33)24-22(31)21(30)18(27)11(7-26)37-24/h5-6,11,18,21-22,24,26-27,30-31H,7H2,1-4H3,(H,32,33)/t11-,18-,21+,22-,24?/m1/s1.
What are the key properties of 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid?
3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid has a molecular weight of 518.47 g/mol, XLogP of 0.01, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8-trimethoxy-1-methyl-9,10-dioxo-4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid is sourced from PubChem (CID 57279645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).