5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione

C12H12O3 — CID 155929176

IUPAC5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione
SMILESCOC1=CC2CC3=C(C(=O)CC3)C2C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h5,7,11H,2-4H2,1H3
InChIKeyPNSLCVHJXFLCGV-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.39
Rot. Bonds1

About 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione

5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione (PubChem CID 155929176) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione.

Molecular Properties

Compound Name5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione
PubChem CID155929176
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione
SMILESCOC1=CC2CC3=C(C(=O)CC3)C2C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h5,7,11H,2-4H2,1H3
InChIKeyPNSLCVHJXFLCGV-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione?
The IUPAC name of 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione (CID 155929176) is 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione.
What is the SMILES notation for 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione?
The canonical SMILES for 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione is COC1=CC2CC3=C(C(=O)CC3)C2C1=O.
What is the InChIKey of 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione?
The InChIKey is PNSLCVHJXFLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-9-5-7-4-6-2-3-8(13)10(6)11(7)12(9)14/h5,7,11H,2-4H2,1H3.
What are the key properties of 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione?
5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione has a molecular weight of 204.22 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3b,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-3,4-dione is sourced from PubChem (CID 155929176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).