5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione

C22H18O6 — CID 11199784

IUPAC5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione
SMILESCOc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)CC1(C(C)=O)OC1C2
InChIInChI=1S/C22H18O6/c1-10(23)22-9-14-13(8-15(22)28-22)20(26-2)16-17(21(14)27-3)19(25)12-7-5-4-6-11(12)18(16)24/h4-7,15H,8-9H2,1-3H3
InChIKeyGAXTWSULCWTBGB-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.30
Rot. Bonds3

About 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione

5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione (PubChem CID 11199784) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione.

Molecular Properties

Compound Name5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione
PubChem CID11199784
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione
SMILESCOc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)CC1(C(C)=O)OC1C2
InChIInChI=1S/C22H18O6/c1-10(23)22-9-14-13(8-15(22)28-22)20(26-2)16-17(21(14)27-3)19(25)12-7-5-4-6-11(12)18(16)24/h4-7,15H,8-9H2,1-3H3
InChIKeyGAXTWSULCWTBGB-UHFFFAOYSA-N
XLogP2.30
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione with MolForge

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Related Compounds

9-acetyl-9-hydroxy-6,11-dimethoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 12819113
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306
9-acetyl-6,11-dimethoxy-7,8-dihydrotetracene-5,12-dione
CID 14050758
methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
CID 10744228
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione
CID 23356072
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
5-fluoro-6-methoxybenzo[a]anthracene-7,12-dione
CID 102401480
2-methylprop-2-enyl 4-hydroxy-1-methoxy-3-(2-methylprop-2-enyl)-9,10-dioxoanthracene-2-carboxylate
CID 100940641
(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate
CID 10658838
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione
CID 100971120

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione?
The IUPAC name of 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione (CID 11199784) is 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione.
What is the SMILES notation for 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione?
The canonical SMILES for 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione is COc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)CC1(C(C)=O)OC1C2.
What is the InChIKey of 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione?
The InChIKey is GAXTWSULCWTBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-10(23)22-9-14-13(8-15(22)28-22)20(26-2)16-17(21(14)27-3)19(25)12-7-5-4-6-11(12)18(16)24/h4-7,15H,8-9H2,1-3H3.
What are the key properties of 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione?
5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione has a molecular weight of 378.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,10-dimethoxy-6-oxapentacyclo[9.8.0.03,9.05,7.013,18]nonadeca-1,3(9),10,13,15,17-hexaene-12,19-dione is sourced from PubChem (CID 11199784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).