(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione

C12H16O4 — CID 139726335

IUPAC(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1C(=O)C(=O)[C@]2(C)CO
InChIInChI=1S/C12H16O4/c1-6-8-3-7(4-9(6)14)12(2,5-13)11(16)10(8)15/h6-8,13H,3-5H2,1-2H3/t6-,7+,8-,12+/m0/s1
InChIKeyYHLBIMBJAYBWPF-FLNNQWSLSA-N
MW224.26 g/mol
LogP0.37
Rot. Bonds1

About (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione

(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione (PubChem CID 139726335) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione.

Molecular Properties

Compound Name(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
PubChem CID139726335
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1C(=O)C(=O)[C@]2(C)CO
InChIInChI=1S/C12H16O4/c1-6-8-3-7(4-9(6)14)12(2,5-13)11(16)10(8)15/h6-8,13H,3-5H2,1-2H3/t6-,7+,8-,12+/m0/s1
InChIKeyYHLBIMBJAYBWPF-FLNNQWSLSA-N
XLogP0.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione with MolForge

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Related Compounds

2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
2,2,5-trimethyloxolane-3,4-dione
CID 90721871
(1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 57133708
(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 22845171
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11129379
6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 550287
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione?
The IUPAC name of (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione (CID 139726335) is (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione.
What is the SMILES notation for (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione?
The canonical SMILES for (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione is C[C@@H]1C(=O)C[C@H]2C[C@@H]1C(=O)C(=O)[C@]2(C)CO.
What is the InChIKey of (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione?
The InChIKey is YHLBIMBJAYBWPF-FLNNQWSLSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-8-3-7(4-9(6)14)12(2,5-13)11(16)10(8)15/h6-8,13H,3-5H2,1-2H3/t6-,7+,8-,12+/m0/s1.
What are the key properties of (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione?
(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione has a molecular weight of 224.26 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione is sourced from PubChem (CID 139726335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).