(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione

C9H12O2 — CID 713530

IUPAC(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1CC[C@H]2C[C@@H]1CCC2=O
InChIInChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyQWNPVTXLBMSEPN-BQBZGAKWSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds

About (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione

(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione (PubChem CID 713530) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione.

Molecular Properties

Compound Name(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione
PubChem CID713530
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1CC[C@H]2C[C@@H]1CCC2=O
InChIInChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyQWNPVTXLBMSEPN-BQBZGAKWSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione?
The IUPAC name of (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione (CID 713530) is (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione.
What is the SMILES notation for (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione?
The canonical SMILES for (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione is O=C1CC[C@H]2C[C@@H]1CCC2=O.
What is the InChIKey of (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione?
The InChIKey is QWNPVTXLBMSEPN-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2/t6-,7-/m0/s1.
What are the key properties of (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione?
(1S,5S)-bicyclo[3.3.1]nonane-2,6-dione has a molecular weight of 152.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-bicyclo[3.3.1]nonane-2,6-dione is sourced from PubChem (CID 713530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).