(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one

C11H14O — CID 70232896

IUPAC(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one
SMILESO=C1C2=C(CCC2)C2CCC[C@@H]12
InChIInChI=1S/C11H14O/c12-11-9-5-1-3-7(9)8-4-2-6-10(8)11/h7,9H,1-6H2/t7?,9-/m1/s1
InChIKeyMHJHXQGYYHAJSC-NHSZFOGYSA-N
MW162.23 g/mol
LogP2.47
Rot. Bonds

About (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one

(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one (PubChem CID 70232896) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one
PubChem CID70232896
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one
SMILESO=C1C2=C(CCC2)C2CCC[C@@H]12
InChIInChI=1S/C11H14O/c12-11-9-5-1-3-7(9)8-4-2-6-10(8)11/h7,9H,1-6H2/t7?,9-/m1/s1
InChIKeyMHJHXQGYYHAJSC-NHSZFOGYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one (CID 70232896) is (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one is O=C1C2=C(CCC2)C2CCC[C@@H]12.
What is the InChIKey of (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one?
The InChIKey is MHJHXQGYYHAJSC-NHSZFOGYSA-N. The full InChI is InChI=1S/C11H14O/c12-11-9-5-1-3-7(9)8-4-2-6-10(8)11/h7,9H,1-6H2/t7?,9-/m1/s1.
What are the key properties of (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one?
(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one has a molecular weight of 162.23 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 70232896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).