1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone

C21H16O4 — CID 70830450

IUPAC1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone
SMILESCOc1ccc2c(c1)-c1ccc(C(C)=O)c3c(C(C)=O)ccc(c13)O2
InChIInChI=1S/C21H16O4/c1-11(22)14-5-6-16-17-10-13(24-3)4-8-18(17)25-19-9-7-15(12(2)23)20(14)21(16)19/h4-10H,1-3H3
InChIKeyZSJLHNYGHOVGQO-UHFFFAOYSA-N
MW332.36 g/mol
LogP5.03
Rot. Bonds3

About 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone

1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone (PubChem CID 70830450) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone.

Molecular Properties

Compound Name1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone
PubChem CID70830450
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone
SMILESCOc1ccc2c(c1)-c1ccc(C(C)=O)c3c(C(C)=O)ccc(c13)O2
InChIInChI=1S/C21H16O4/c1-11(22)14-5-6-16-17-10-13(24-3)4-8-18(17)25-19-9-7-15(12(2)23)20(14)21(16)19/h4-10H,1-3H3
InChIKeyZSJLHNYGHOVGQO-UHFFFAOYSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone?
The IUPAC name of 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone (CID 70830450) is 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone.
What is the SMILES notation for 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone?
The canonical SMILES for 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone is COc1ccc2c(c1)-c1ccc(C(C)=O)c3c(C(C)=O)ccc(c13)O2.
What is the InChIKey of 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone?
The InChIKey is ZSJLHNYGHOVGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-11(22)14-5-6-16-17-10-13(24-3)4-8-18(17)25-19-9-7-15(12(2)23)20(14)21(16)19/h4-10H,1-3H3.
What are the key properties of 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone?
1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone has a molecular weight of 332.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone is sourced from PubChem (CID 70830450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).