(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide

C26H29NO9S — CID 177224210

IUPAC(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide
SMILESC.CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C=O)cc1C2=O.COCCSCCNC=O
InChIInChI=1S/C19H12O7.C6H13NO2S.CH4/c1-9(21)25-14-5-3-4-12-16(14)19(24)17-13(18(12)23)6-11(8-20)7-15(17)26-10(2)22;1-9-3-5-10-4-2-7-6-8;/h3-8H,1-2H3;6H,2-5H2,1H3,(H,7,8);1H4
InChIKeyALGNRGHWULMBND-UHFFFAOYSA-N
MW531.58 g/mol
LogP2.87
Rot. Bonds10

About (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide

(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide (PubChem CID 177224210) has the molecular formula C26H29NO9S and a molecular weight of 531.58 g/mol. Its IUPAC name is (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide.

Molecular Properties

Compound Name(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide
PubChem CID177224210
Molecular FormulaC26H29NO9S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide
SMILESC.CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C=O)cc1C2=O.COCCSCCNC=O
InChIInChI=1S/C19H12O7.C6H13NO2S.CH4/c1-9(21)25-14-5-3-4-12-16(14)19(24)17-13(18(12)23)6-11(8-20)7-15(17)26-10(2)22;1-9-3-5-10-4-2-7-6-8;/h3-8H,1-2H3;6H,2-5H2,1H3,(H,7,8);1H4
InChIKeyALGNRGHWULMBND-UHFFFAOYSA-N
XLogP2.87
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide?
The IUPAC name of (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide (CID 177224210) is (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide.
What is the SMILES notation for (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide?
The canonical SMILES for (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide is C.CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C=O)cc1C2=O.COCCSCCNC=O.
What is the InChIKey of (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide?
The InChIKey is ALGNRGHWULMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O7.C6H13NO2S.CH4/c1-9(21)25-14-5-3-4-12-16(14)19(24)17-13(18(12)23)6-11(8-20)7-15(17)26-10(2)22;1-9-3-5-10-4-2-7-6-8;/h3-8H,1-2H3;6H,2-5H2,1H3,(H,7,8);1H4.
What are the key properties of (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide?
(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide has a molecular weight of 531.58 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide is sourced from PubChem (CID 177224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).