(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C15H26O2Se — CID 10495682

IUPAC(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOC(C)C(C)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C15H26O2Se/c1-9(17-6)10(2)18-12-11-7-8-15(5,13(12)16)14(11,3)4/h9-12H,7-8H2,1-6H3/t9?,10?,11-,12+,15+/m1/s1
InChIKeyBHFZFVYZDZXLCY-KRYNXGPFSA-N
MW317.33 g/mol
LogP3.35
Rot. Bonds4

About (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10495682) has the molecular formula C15H26O2Se and a molecular weight of 317.33 g/mol. Its IUPAC name is (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10495682
Molecular FormulaC15H26O2Se
Molecular Weight317.33 g/mol
Exact Mass318.11
IUPAC Name(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOC(C)C(C)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C15H26O2Se/c1-9(17-6)10(2)18-12-11-7-8-15(5,13(12)16)14(11,3)4/h9-12H,7-8H2,1-6H3/t9?,10?,11-,12+,15+/m1/s1
InChIKeyBHFZFVYZDZXLCY-KRYNXGPFSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-[(3R,4S)-4-hydroxyhexan-3-yl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10758879
(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
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10521865
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
methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate
CID 11351040
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 10495682) is (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is COC(C)C(C)[Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BHFZFVYZDZXLCY-KRYNXGPFSA-N. The full InChI is InChI=1S/C15H26O2Se/c1-9(17-6)10(2)18-12-11-7-8-15(5,13(12)16)14(11,3)4/h9-12H,7-8H2,1-6H3/t9?,10?,11-,12+,15+/m1/s1.
What are the key properties of (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 317.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-(3-methoxybutan-2-ylselanyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10495682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).