methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate

C20H12O7 — CID 155290613

IUPACmethyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C20H12O7/c1-27-20(26)8-5-6-9-11(7-8)18(24)14-15(16(9)22)19(25)13-10(17(14)23)3-2-4-12(13)21/h2-7,21-22,24H,1H3
InChIKeyVQRYGLOAHKMDHB-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.52
Rot. Bonds1

About methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate

methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate (PubChem CID 155290613) has the molecular formula C20H12O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
PubChem CID155290613
Molecular FormulaC20H12O7
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Namemethyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C20H12O7/c1-27-20(26)8-5-6-9-11(7-8)18(24)14-15(16(9)22)19(25)13-10(17(14)23)3-2-4-12(13)21/h2-7,21-22,24H,1H3
InChIKeyVQRYGLOAHKMDHB-UHFFFAOYSA-N
XLogP2.52
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
CID 21325759
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
methyl 6,11-dioxo-5H-benzo[b]carbazole-2-carboxylate
CID 170638986
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
CID 102245119
methyl 3-hydroxy-1-benzothiophene-5-carboxylate
CID 123493767
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390

Frequently Asked Questions

What is the IUPAC name of methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate?
The IUPAC name of methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate (CID 155290613) is methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate.
What is the SMILES notation for methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate?
The canonical SMILES for methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate is COC(=O)c1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate?
The InChIKey is VQRYGLOAHKMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O7/c1-27-20(26)8-5-6-9-11(7-8)18(24)14-15(16(9)22)19(25)13-10(17(14)23)3-2-4-12(13)21/h2-7,21-22,24H,1H3.
What are the key properties of methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate?
methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate has a molecular weight of 364.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate is sourced from PubChem (CID 155290613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).