(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate

C20H12O7 — CID 21325759

IUPAC(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C20H12O7/c1-8(21)27-9-5-6-10-12(7-9)19(25)15-16(17(10)23)20(26)14-11(18(15)24)3-2-4-13(14)22/h2-7,22-23,25H,1H3
InChIKeySFKBZZVABPEDNM-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.66
Rot. Bonds1

About (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate

(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate (PubChem CID 21325759) has the molecular formula C20H12O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate.

Molecular Properties

Compound Name(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
PubChem CID21325759
Molecular FormulaC20H12O7
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Name(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C20H12O7/c1-8(21)27-9-5-6-10-12(7-9)19(25)15-16(17(10)23)20(26)14-11(18(15)24)3-2-4-13(14)22/h2-7,22-23,25H,1H3
InChIKeySFKBZZVABPEDNM-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
CID 155290613
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
triphenylen-2-yl acetate;hydrochloride
CID 142787711
(5-methyl-6,11-dioxobenzo[b]carbazol-2-yl) acetate
CID 10615565
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
CID 95931121
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate
CID 91586743
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
CID 21115492

Frequently Asked Questions

What is the IUPAC name of (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate?
The IUPAC name of (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate (CID 21325759) is (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate.
What is the SMILES notation for (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate?
The canonical SMILES for (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate is CC(=O)Oc1ccc2c(O)c3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate?
The InChIKey is SFKBZZVABPEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O7/c1-8(21)27-9-5-6-10-12(7-9)19(25)15-16(17(10)23)20(26)14-11(18(15)24)3-2-4-13(14)22/h2-7,22-23,25H,1H3.
What are the key properties of (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate?
(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate has a molecular weight of 364.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate is sourced from PubChem (CID 21325759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).