(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane

C20H30OSe — CID 11843658

IUPAC(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCOC(C)(C[Se][C@@H]1C[C@@H]2[C@H](CC1C)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30OSe/c1-14-11-16-17(19(16,2)3)12-18(14)22-13-20(4,21-5)15-9-7-6-8-10-15/h6-10,14,16-18H,11-13H2,1-5H3/t14?,16-,17+,18+,20?/m0/s1
InChIKeyBKSHDPIESINOEX-KTHLUNLYSA-N
MW365.42 g/mol
LogP5.16
Rot. Bonds5

About (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane

(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane (PubChem CID 11843658) has the molecular formula C20H30OSe and a molecular weight of 365.42 g/mol. Its IUPAC name is (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane
PubChem CID11843658
Molecular FormulaC20H30OSe
Molecular Weight365.42 g/mol
Exact Mass366.15
IUPAC Name(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCOC(C)(C[Se][C@@H]1C[C@@H]2[C@H](CC1C)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30OSe/c1-14-11-16-17(19(16,2)3)12-18(14)22-13-20(4,21-5)15-9-7-6-8-10-15/h6-10,14,16-18H,11-13H2,1-5H3/t14?,16-,17+,18+,20?/m0/s1
InChIKeyBKSHDPIESINOEX-KTHLUNLYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
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 (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The IUPAC name of (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane (CID 11843658) is (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane is COC(C)(C[Se][C@@H]1C[C@@H]2[C@H](CC1C)C2(C)C)c1ccccc1.
What is the InChIKey of (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The InChIKey is BKSHDPIESINOEX-KTHLUNLYSA-N. The full InChI is InChI=1S/C20H30OSe/c1-14-11-16-17(19(16,2)3)12-18(14)22-13-20(4,21-5)15-9-7-6-8-10-15/h6-10,14,16-18H,11-13H2,1-5H3/t14?,16-,17+,18+,20?/m0/s1.
What are the key properties of (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
(1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane has a molecular weight of 365.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S)-3-(2-methoxy-2-phenylpropyl)selanyl-4,7,7-trimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 11843658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).