1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene

C12H14O — CID 20523018

IUPAC1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene
SMILESC1=CC2COC3C=CCC3C2C=C1
InChIInChI=1S/C12H14O/c1-2-5-10-9(4-1)8-13-12-7-3-6-11(10)12/h1-5,7,9-12H,6,8H2
InChIKeyFEOULUWCIJZIDQ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.32
Rot. Bonds

About 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene

1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene (PubChem CID 20523018) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene.

Molecular Properties

Compound Name1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene
PubChem CID20523018
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene
SMILESC1=CC2COC3C=CCC3C2C=C1
InChIInChI=1S/C12H14O/c1-2-5-10-9(4-1)8-13-12-7-3-6-11(10)12/h1-5,7,9-12H,6,8H2
InChIKeyFEOULUWCIJZIDQ-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene?
The IUPAC name of 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene (CID 20523018) is 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene.
What is the SMILES notation for 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene?
The canonical SMILES for 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene is C1=CC2COC3C=CCC3C2C=C1.
What is the InChIKey of 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene?
The InChIKey is FEOULUWCIJZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-5-10-9(4-1)8-13-12-7-3-6-11(10)12/h1-5,7,9-12H,6,8H2.
What are the key properties of 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene?
1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene has a molecular weight of 174.24 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,5,5a,9a,9b-hexahydrocyclopenta[c]isochromene is sourced from PubChem (CID 20523018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).