(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one

C11H16O — CID 159431469

IUPAC(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
SMILESO=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@H]2C1
InChIInChI=1S/C11H16O/c12-9-5-8-4-7-2-1-3-10(7)11(8)6-9/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m0/s1
InChIKeyARJQTOJHRCMOAK-OEIWMXHLSA-N
MW164.25 g/mol
LogP2.40
Rot. Bonds

About (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one

(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one (PubChem CID 159431469) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
PubChem CID159431469
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
SMILESO=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@H]2C1
InChIInChI=1S/C11H16O/c12-9-5-8-4-7-2-1-3-10(7)11(8)6-9/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m0/s1
InChIKeyARJQTOJHRCMOAK-OEIWMXHLSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one?
The IUPAC name of (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one (CID 159431469) is (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one is O=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@H]2C1.
What is the InChIKey of (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one?
The InChIKey is ARJQTOJHRCMOAK-OEIWMXHLSA-N. The full InChI is InChI=1S/C11H16O/c12-9-5-8-4-7-2-1-3-10(7)11(8)6-9/h7-8,10-11H,1-6H2/t7-,8+,10-,11-/m0/s1.
What are the key properties of (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one?
(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one has a molecular weight of 164.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one is sourced from PubChem (CID 159431469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).