1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene

C12H16O — CID 15710161

IUPAC1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene
SMILESC1CC2=C(C1)C1=C(CC2)COCC1
InChIInChI=1S/C12H16O/c1-2-9-4-5-10-8-13-7-6-12(10)11(9)3-1/h1-8H2
InChIKeyXNFPTJIRYAHANR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.98
Rot. Bonds

About 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene

1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene (PubChem CID 15710161) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene.

Molecular Properties

Compound Name1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene
PubChem CID15710161
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene
SMILESC1CC2=C(C1)C1=C(CC2)COCC1
InChIInChI=1S/C12H16O/c1-2-9-4-5-10-8-13-7-6-12(10)11(9)3-1/h1-8H2
InChIKeyXNFPTJIRYAHANR-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene?
The IUPAC name of 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene (CID 15710161) is 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene.
What is the SMILES notation for 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene?
The canonical SMILES for 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene is C1CC2=C(C1)C1=C(CC2)COCC1.
What is the InChIKey of 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene?
The InChIKey is XNFPTJIRYAHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-9-4-5-10-8-13-7-6-12(10)11(9)3-1/h1-8H2.
What are the key properties of 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene?
1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene has a molecular weight of 176.26 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,8,9-octahydrocyclopenta[f]isochromene is sourced from PubChem (CID 15710161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).