3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione

C12H10O3 — CID 130177896

IUPAC3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione
SMILESCC1=CC23C=CC2C2C(=O)OC(=O)C2C13
InChIInChI=1S/C12H10O3/c1-5-4-12-3-2-6(12)7-8(9(5)12)11(14)15-10(7)13/h2-4,6-9H,1H3
InChIKeyYRDNITDZAVYBRP-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.06
Rot. Bonds

About 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione

3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione (PubChem CID 130177896) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione.

Molecular Properties

Compound Name3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione
PubChem CID130177896
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione
SMILESCC1=CC23C=CC2C2C(=O)OC(=O)C2C13
InChIInChI=1S/C12H10O3/c1-5-4-12-3-2-6(12)7-8(9(5)12)11(14)15-10(7)13/h2-4,6-9H,1H3
InChIKeyYRDNITDZAVYBRP-UHFFFAOYSA-N
XLogP1.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione?
The IUPAC name of 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione (CID 130177896) is 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione.
What is the SMILES notation for 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione?
The canonical SMILES for 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione is CC1=CC23C=CC2C2C(=O)OC(=O)C2C13.
What is the InChIKey of 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione?
The InChIKey is YRDNITDZAVYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-5-4-12-3-2-6(12)7-8(9(5)12)11(14)15-10(7)13/h2-4,6-9H,1H3.
What are the key properties of 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione?
3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione has a molecular weight of 202.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-oxatetracyclo[7.3.0.02,5.05,8]dodeca-3,6-diene-10,12-dione is sourced from PubChem (CID 130177896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).