(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione

C13H18O3 — CID 139203030

IUPAC(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
SMILESC[C@H]1C[C@@]2(C)C(=O)[C@H](CC(C)(C)C2=O)C1=O
InChIInChI=1S/C13H18O3/c1-7-5-13(4)10(15)8(9(7)14)6-12(2,3)11(13)16/h7-8H,5-6H2,1-4H3/t7-,8+,13-/m0/s1
InChIKeyMWWXGAPKDWYVNP-DAROEXNTSA-N
MW222.28 g/mol
LogP1.79
Rot. Bonds

About (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione

(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione (PubChem CID 139203030) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione.

Molecular Properties

Compound Name(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
PubChem CID139203030
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
SMILESC[C@H]1C[C@@]2(C)C(=O)[C@H](CC(C)(C)C2=O)C1=O
InChIInChI=1S/C13H18O3/c1-7-5-13(4)10(15)8(9(7)14)6-12(2,3)11(13)16/h7-8H,5-6H2,1-4H3/t7-,8+,13-/m0/s1
InChIKeyMWWXGAPKDWYVNP-DAROEXNTSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
CID 12640427
2,2,3,3,5-pentamethylcyclopentan-1-one
CID 86146438
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
CID 131057170
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
2,6-dimethylcyclohexan-1-one;2,2,6-trimethylcyclohexan-1-one
CID 175586261
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
CID 163004329
1,1,3-trimethylcyclobutane
CID 12656861
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
1,5,7-trimethyl-9-azabicyclo[3.3.1]nonan-3-one
CID 71364829

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione?
The IUPAC name of (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione (CID 139203030) is (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione.
What is the SMILES notation for (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione?
The canonical SMILES for (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione is C[C@H]1C[C@@]2(C)C(=O)[C@H](CC(C)(C)C2=O)C1=O.
What is the InChIKey of (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione?
The InChIKey is MWWXGAPKDWYVNP-DAROEXNTSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-5-13(4)10(15)8(9(7)14)6-12(2,3)11(13)16/h7-8H,5-6H2,1-4H3/t7-,8+,13-/m0/s1.
What are the key properties of (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione?
(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione has a molecular weight of 222.28 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione is sourced from PubChem (CID 139203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).