ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

C25H28O11 — CID 168916483

IUPACethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC.COc1c(O)c(C2C[C@@H](O)C[C@@H](CO)O2)c(O)c2c1C(=O)c1cc(O)c(C(=O)O)c(C)c1C2=O
InChIInChI=1S/C23H22O11.C2H6/c1-7-13-10(5-11(26)14(7)23(31)32)18(27)17-16(19(13)28)20(29)15(21(30)22(17)33-2)12-4-8(25)3-9(6-24)34-12;1-2/h5,8-9,12,24-26,29-30H,3-4,6H2,1-2H3,(H,31,32);1-2H3/t8-,9-,12?;/m0./s1
InChIKeyJSAPBJPSZNPSIC-KDFBAZEDSA-N
MW504.49 g/mol
LogP2.19
Rot. Bonds4

About ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 168916483) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID168916483
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Nameethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC.COc1c(O)c(C2C[C@@H](O)C[C@@H](CO)O2)c(O)c2c1C(=O)c1cc(O)c(C(=O)O)c(C)c1C2=O
InChIInChI=1S/C23H22O11.C2H6/c1-7-13-10(5-11(26)14(7)23(31)32)18(27)17-16(19(13)28)20(29)15(21(30)22(17)33-2)12-4-8(25)3-9(6-24)34-12;1-2/h5,8-9,12,24-26,29-30H,3-4,6H2,1-2H3,(H,31,32);1-2H3/t8-,9-,12?;/m0./s1
InChIKeyJSAPBJPSZNPSIC-KDFBAZEDSA-N
XLogP2.19
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid with MolForge

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Related Compounds

3,5,6,8-tetrahydroxy-7-[(4R,6S)-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 168916438
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
CID 54681737
CID 54681737
CID 20652665
CID 20652665
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
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
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
methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 46201084
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
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
methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 11279370
(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 139590141

Frequently Asked Questions

What is the IUPAC name of ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 168916483) is ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is CC.COc1c(O)c(C2C[C@@H](O)C[C@@H](CO)O2)c(O)c2c1C(=O)c1cc(O)c(C(=O)O)c(C)c1C2=O.
What is the InChIKey of ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is JSAPBJPSZNPSIC-KDFBAZEDSA-N. The full InChI is InChI=1S/C23H22O11.C2H6/c1-7-13-10(5-11(26)14(7)23(31)32)18(27)17-16(19(13)28)20(29)15(21(30)22(17)33-2)12-4-8(25)3-9(6-24)34-12;1-2/h5,8-9,12,24-26,29-30H,3-4,6H2,1-2H3,(H,31,32);1-2H3/t8-,9-,12?;/m0./s1.
What are the key properties of ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 504.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 168916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).