3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one

C14H16O5 — CID 101333295

IUPAC3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESCOc1cc2c(c(OC)c1)C1(C)OC(=O)C(C)(C2)O1
InChIInChI=1S/C14H16O5/c1-13-7-8-5-9(16-3)6-10(17-4)11(8)14(2,19-13)18-12(13)15/h5-6H,7H2,1-4H3
InChIKeyPYIHJGWXGMCSPN-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.76
Rot. Bonds2

About 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one

3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one (PubChem CID 101333295) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one.

Molecular Properties

Compound Name3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one
PubChem CID101333295
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESCOc1cc2c(c(OC)c1)C1(C)OC(=O)C(C)(C2)O1
InChIInChI=1S/C14H16O5/c1-13-7-8-5-9(16-3)6-10(17-4)11(8)14(2,19-13)18-12(13)15/h5-6H,7H2,1-4H3
InChIKeyPYIHJGWXGMCSPN-UHFFFAOYSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one?
The IUPAC name of 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one (CID 101333295) is 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one.
What is the SMILES notation for 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one?
The canonical SMILES for 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one is COc1cc2c(c(OC)c1)C1(C)OC(=O)C(C)(C2)O1.
What is the InChIKey of 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one?
The InChIKey is PYIHJGWXGMCSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-13-7-8-5-9(16-3)6-10(17-4)11(8)14(2,19-13)18-12(13)15/h5-6H,7H2,1-4H3.
What are the key properties of 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one?
3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one has a molecular weight of 264.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-1,9-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-one is sourced from PubChem (CID 101333295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).