4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one

C20H22O3 — CID 10781274

IUPAC4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCCCC(=O)CC2
InChIInChI=1S/C20H22O3/c1-22-19-13-9-16-6-10-17(21)5-3-2-4-15-7-11-18(12-8-15)23-20(19)14-16/h7-9,11-14H,2-6,10H2,1H3
InChIKeyVYRIWYGZRYCLQH-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.72
Rot. Bonds1

About 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one

4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (PubChem CID 10781274) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.

Molecular Properties

Compound Name4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
PubChem CID10781274
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCCCC(=O)CC2
InChIInChI=1S/C20H22O3/c1-22-19-13-9-16-6-10-17(21)5-3-2-4-15-7-11-18(12-8-15)23-20(19)14-16/h7-9,11-14H,2-6,10H2,1H3
InChIKeyVYRIWYGZRYCLQH-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The IUPAC name of 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (CID 10781274) is 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.
What is the SMILES notation for 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The canonical SMILES for 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is COc1ccc2cc1Oc1ccc(cc1)CCCCC(=O)CC2.
What is the InChIKey of 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The InChIKey is VYRIWYGZRYCLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-22-19-13-9-16-6-10-17(21)5-3-2-4-15-7-11-18(12-8-15)23-20(19)14-16/h7-9,11-14H,2-6,10H2,1H3.
What are the key properties of 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one has a molecular weight of 310.39 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is sourced from PubChem (CID 10781274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).