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

C18H24O2Se — CID 10521865

IUPAC(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2[Se]C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H24O2Se/c1-17(2)13-9-10-18(17,3)16(20)15(13)21-11-14(19)12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3/t13-,14-,15+,18+/m1/s1
InChIKeyKQKMBWHTQSQVPE-BSXFFOKHSA-N
MW351.35 g/mol
LogP3.66
Rot. Bonds4

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

(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10521865) has the molecular formula C18H24O2Se and a molecular weight of 351.35 g/mol. Its IUPAC name is (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10521865
Molecular FormulaC18H24O2Se
Molecular Weight351.35 g/mol
Exact Mass352.09
IUPAC Name(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2[Se]C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H24O2Se/c1-17(2)13-9-10-18(17,3)16(20)15(13)21-11-14(19)12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3/t13-,14-,15+,18+/m1/s1
InChIKeyKQKMBWHTQSQVPE-BSXFFOKHSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 10521865) is (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2[Se]C[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KQKMBWHTQSQVPE-BSXFFOKHSA-N. The full InChI is InChI=1S/C18H24O2Se/c1-17(2)13-9-10-18(17,3)16(20)15(13)21-11-14(19)12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3/t13-,14-,15+,18+/m1/s1.
What are the key properties of (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 351.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10521865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).