11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione

C16H8O5 — CID 139833705

IUPAC11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione
SMILESCC(=O)c1c2c(cc3ooc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H8O5/c1-7(17)12-13-10(6-11-16(12)21-20-11)14(18)8-4-2-3-5-9(8)15(13)19/h2-6H,1H3
InChIKeyYSXGNPUFVBAKEB-UHFFFAOYSA-N
MW280.24 g/mol
LogP3.00
Rot. Bonds1

About 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione

11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione (PubChem CID 139833705) has the molecular formula C16H8O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione.

Molecular Properties

Compound Name11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione
PubChem CID139833705
Molecular FormulaC16H8O5
Molecular Weight280.24 g/mol
Exact Mass280.04
IUPAC Name11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione
SMILESCC(=O)c1c2c(cc3ooc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H8O5/c1-7(17)12-13-10(6-11-16(12)21-20-11)14(18)8-4-2-3-5-9(8)15(13)19/h2-6H,1H3
InChIKeyYSXGNPUFVBAKEB-UHFFFAOYSA-N
XLogP3.00
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione with MolForge

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Related Compounds

2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
2-acetyl-3-methylanthracene-9,10-dione
CID 141079935
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
CID 10521813
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
ethane;bis(fluoren-9-one);methanol
CID 162250310
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296
N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide
CID 89421449
1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
CID 13177326
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione?
The IUPAC name of 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione (CID 139833705) is 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione.
What is the SMILES notation for 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione?
The canonical SMILES for 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione is CC(=O)c1c2c(cc3ooc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione?
The InChIKey is YSXGNPUFVBAKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O5/c1-7(17)12-13-10(6-11-16(12)21-20-11)14(18)8-4-2-3-5-9(8)15(13)19/h2-6H,1H3.
What are the key properties of 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione?
11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione has a molecular weight of 280.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-13,14-dioxatetracyclo[8.6.0.03,8.012,15]hexadeca-1(16),3,5,7,10,12(15)-hexaene-2,9-dione is sourced from PubChem (CID 139833705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).