8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one

C13H10O3 — CID 648834

IUPAC8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one
SMILESCOc1ccc2c3c(cccc13)OCC2=O
InChIInChI=1S/C13H10O3/c1-15-11-6-5-8-10(14)7-16-12-4-2-3-9(11)13(8)12/h2-6H,7H2,1H3
InChIKeyKVPRXRDYPPIHTA-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.42
Rot. Bonds1

About 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one

8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one (PubChem CID 648834) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one.

Molecular Properties

Compound Name8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one
PubChem CID648834
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one
SMILESCOc1ccc2c3c(cccc13)OCC2=O
InChIInChI=1S/C13H10O3/c1-15-11-6-5-8-10(14)7-16-12-4-2-3-9(11)13(8)12/h2-6H,7H2,1H3
InChIKeyKVPRXRDYPPIHTA-UHFFFAOYSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one?
The IUPAC name of 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one (CID 648834) is 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one.
What is the SMILES notation for 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one?
The canonical SMILES for 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one is COc1ccc2c3c(cccc13)OCC2=O.
What is the InChIKey of 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one?
The InChIKey is KVPRXRDYPPIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-15-11-6-5-8-10(14)7-16-12-4-2-3-9(11)13(8)12/h2-6H,7H2,1H3.
What are the key properties of 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one?
8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one has a molecular weight of 214.22 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one is sourced from PubChem (CID 648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).