ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol

C21H22O10 — CID 142352741

IUPACethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
SMILESCC.Cc1cc(-c2c(O)c(O)c(O)c(O)c2O)cc(-c2c(O)c(O)c(O)c(O)c2O)c1
InChIInChI=1S/C19H16O10.C2H6/c1-5-2-6(8-10(20)14(24)18(28)15(25)11(8)21)4-7(3-5)9-12(22)16(26)19(29)17(27)13(9)23;1-2/h2-4,20-29H,1H3;1-2H3
InChIKeyXPWNKPXXOCVJAW-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.41
Rot. Bonds2

About ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol

ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol (PubChem CID 142352741) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Nameethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
PubChem CID142352741
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Nameethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
SMILESCC.Cc1cc(-c2c(O)c(O)c(O)c(O)c2O)cc(-c2c(O)c(O)c(O)c(O)c2O)c1
InChIInChI=1S/C19H16O10.C2H6/c1-5-2-6(8-10(20)14(24)18(28)15(25)11(8)21)4-7(3-5)9-12(22)16(26)19(29)17(27)13(9)23;1-2/h2-4,20-29H,1H3;1-2H3
InChIKeyXPWNKPXXOCVJAW-UHFFFAOYSA-N
XLogP3.41
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 53.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 145029926
CID 145029926
1-methyl-3-[3-methyl-5-(4-methylphenyl)phenyl]-5-(4-methylphenyl)benzene
CID 58892368
ethane;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene;toluene
CID 142960014
3-[4-(3,5-dimethylanilino)phenyl]-6-methylbenzene-1,2,4,5-tetrol
CID 145442391
1-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]-3,5-dimethylbenzene
CID 58892382
2,6-dibromo-4-(2,4,6-trimethylphenyl)phenol
CID 154609906
4-(3-chloro-5-methylphenyl)-2-methylphenol
CID 53218974
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
5-(2,4,6-trimethylphenyl)benzene-1,3-diol
CID 101299183
3,5-dimethyl-6-(4-methylphenyl)benzene-1,2,4-triol
CID 101299485
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
ethane;1,3,5-trimethylbenzene
CID 91530079

Frequently Asked Questions

What is the IUPAC name of ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?
The IUPAC name of ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol (CID 142352741) is ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol is CC.Cc1cc(-c2c(O)c(O)c(O)c(O)c2O)cc(-c2c(O)c(O)c(O)c(O)c2O)c1.
What is the InChIKey of ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?
The InChIKey is XPWNKPXXOCVJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O10.C2H6/c1-5-2-6(8-10(20)14(24)18(28)15(25)11(8)21)4-7(3-5)9-12(22)16(26)19(29)17(27)13(9)23;1-2/h2-4,20-29H,1H3;1-2H3.
What are the key properties of ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol?
ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol has a molecular weight of 434.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 142352741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).