2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid

C30H24O10 — CID 163008007

IUPAC2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)c(C(O)C23Cc4cc(O)c5c(c4C2C=CC(O)C3O)C(=O)c2cccc(O)c2C5=O)c1
InChIInChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40)
InChIKeyXQLAAGXBBHMPDD-UHFFFAOYSA-N
MW544.51 g/mol
LogP2.24
Rot. Bonds3

About 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid

2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid (PubChem CID 163008007) has the molecular formula C30H24O10 and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid
PubChem CID163008007
Molecular FormulaC30H24O10
Molecular Weight544.51 g/mol
Exact Mass544.14
IUPAC Name2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)c(C(O)C23Cc4cc(O)c5c(c4C2C=CC(O)C3O)C(=O)c2cccc(O)c2C5=O)c1
InChIInChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40)
InChIKeyXQLAAGXBBHMPDD-UHFFFAOYSA-N
XLogP2.24
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid with MolForge

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Related Compounds

(8aR,9S,12aS)-4,6,9,10-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-8,9,10,12a-tetrahydroindeno[1,2-a]anthracene-5,13-dione
CID 155934531
5,9,21,24-tetrahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,20,22,29-pentone
CID 162788197
5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione
CID 14263494
9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
CID 162788186
(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
CID 139587365
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 139590141
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid
CID 10735496
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
CID 90657197
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid?
The IUPAC name of 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid (CID 163008007) is 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)c(C(O)C23Cc4cc(O)c5c(c4C2C=CC(O)C3O)C(=O)c2cccc(O)c2C5=O)c1.
What is the InChIKey of 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid?
The InChIKey is XQLAAGXBBHMPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40).
What are the key properties of 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid?
2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid has a molecular weight of 544.51 g/mol, XLogP of 2.24, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 163008007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).