(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C16H28O2Se — CID 10758879

IUPAC(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC[C@H](O)[C@@H](CC)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H28O2Se/c1-6-11(17)12(7-2)19-13-10-8-9-16(5,14(13)18)15(10,3)4/h10-13,17H,6-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1
InChIKeyCAKKCBHJUYMVNE-CRQFQMBKSA-N
MW331.36 g/mol
LogP3.47
Rot. Bonds5

About (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10758879) has the molecular formula C16H28O2Se and a molecular weight of 331.36 g/mol. Its IUPAC name is (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10758879
Molecular FormulaC16H28O2Se
Molecular Weight331.36 g/mol
Exact Mass332.13
IUPAC Name(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC[C@H](O)[C@@H](CC)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H28O2Se/c1-6-11(17)12(7-2)19-13-10-8-9-16(5,14(13)18)15(10,3)4/h10-13,17H,6-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1
InChIKeyCAKKCBHJUYMVNE-CRQFQMBKSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
CID 85297663
(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10495682
(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10521865
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
methyl (2R,3R)-5-oxo-3,5-diphenyl-2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)selanyl]pentanoate
CID 102207858

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 10758879) is (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC[C@H](O)[C@@H](CC)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CAKKCBHJUYMVNE-CRQFQMBKSA-N. The full InChI is InChI=1S/C16H28O2Se/c1-6-11(17)12(7-2)19-13-10-8-9-16(5,14(13)18)15(10,3)4/h10-13,17H,6-9H2,1-5H3/t10-,11+,12-,13+,16+/m1/s1.
What are the key properties of (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 331.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10758879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).