(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol

C16H22OSe — CID 10425427

IUPAC(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyXLABASONVJPZSI-XNRPHZJLSA-N
MW309.31 g/mol
LogP2.62
Rot. Bonds3

About (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 10425427) has the molecular formula C16H22OSe and a molecular weight of 309.31 g/mol. Its IUPAC name is (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID10425427
Molecular FormulaC16H22OSe
Molecular Weight309.31 g/mol
Exact Mass310.08
IUPAC Name(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyXLABASONVJPZSI-XNRPHZJLSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 10425427) is (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C[Se]c1ccccc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is XLABASONVJPZSI-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H22OSe/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 309.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10425427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).