(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one

C11H18O — CID 12658230

IUPAC(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)CC2(C)C
InChIInChI=1S/C11H18O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyDPIJOIKBXRGPTR-MRTMQBJTSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one

(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 12658230) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID12658230
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)CC2(C)C
InChIInChI=1S/C11H18O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyDPIJOIKBXRGPTR-MRTMQBJTSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one (CID 12658230) is (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one is C[C@@H]1CC[C@@H]2[C@H]1C(=O)CC2(C)C.
What is the InChIKey of (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is DPIJOIKBXRGPTR-MRTMQBJTSA-N. The full InChI is InChI=1S/C11H18O/c1-7-4-5-8-10(7)9(12)6-11(8,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8-,10+/m1/s1.
What are the key properties of (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 12658230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).