8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C28H20O10 — CID 139253884

IUPAC8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCc1cc(O)c2c(c1)C(=O)C2(O)c1ccc(O)c(-c2c(O)ccc(O)c2C(=O)c2c(O)cccc2O)c1O
InChIInChI=1S/C28H20O10/c1-11-9-12-24(19(34)10-11)28(38,27(12)37)13-5-6-17(32)22(25(13)35)21-16(31)7-8-18(33)23(21)26(36)20-14(29)3-2-4-15(20)30/h2-10,29-35,38H,1H3
InChIKeyLCGBMBCIMGBHDG-UHFFFAOYSA-N
MW516.46 g/mol
LogP3.26
Rot. Bonds4

About 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one

8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 139253884) has the molecular formula C28H20O10 and a molecular weight of 516.46 g/mol. Its IUPAC name is 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID139253884
Molecular FormulaC28H20O10
Molecular Weight516.46 g/mol
Exact Mass516.11
IUPAC Name8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCc1cc(O)c2c(c1)C(=O)C2(O)c1ccc(O)c(-c2c(O)ccc(O)c2C(=O)c2c(O)cccc2O)c1O
InChIInChI=1S/C28H20O10/c1-11-9-12-24(19(34)10-11)28(38,27(12)37)13-5-6-17(32)22(25(13)35)21-16(31)7-8-18(33)23(21)26(36)20-14(29)3-2-4-15(20)30/h2-10,29-35,38H,1H3
InChIKeyLCGBMBCIMGBHDG-UHFFFAOYSA-N
XLogP3.26
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 53.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one with MolForge

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Related Compounds

2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
CID 3054428
(10R)-10-(1,8-dihydroxy-6-methyl-9-oxo-10H-anthracen-2-yl)-1,8,10-trihydroxy-3-methylanthracen-9-one
CID 163004894
2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid
CID 74015882
2-(3-hydroxy-2,5-dimethylphenyl)benzene-1,3-diol
CID 101299431
2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione
CID 3054439
2-(2,5-dimethylphenyl)-2-hydroxyindene-1,3-dione
CID 10730454
(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione
CID 156582144
(2-ethyl-6-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 157171330
6,6,9-trimethylbenzo[c]chromen-1-ol
CID 21423359
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849
methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate
CID 90872831
(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
CID 95790126

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 139253884) is 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one is Cc1cc(O)c2c(c1)C(=O)C2(O)c1ccc(O)c(-c2c(O)ccc(O)c2C(=O)c2c(O)cccc2O)c1O.
What is the InChIKey of 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is LCGBMBCIMGBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O10/c1-11-9-12-24(19(34)10-11)28(38,27(12)37)13-5-6-17(32)22(25(13)35)21-16(31)7-8-18(33)23(21)26(36)20-14(29)3-2-4-15(20)30/h2-10,29-35,38H,1H3.
What are the key properties of 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 516.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 139253884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).