(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

C21H31NO2Se — CID 11991681

IUPAC(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@@H](C[Se]c3ccccc3)CN1C2(C)C
InChIInChI=1S/C21H31NO2Se/c1-15-9-10-18-19(11-15)24-20-13-23-16(12-22(20)21(18,2)3)14-25-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14H2,1-3H3/t15-,16-,18-,19-,20+/m1/s1
InChIKeyMMVIVUSYUHOPTE-BDUQCRIQSA-N
MW408.44 g/mol
LogP3.07
Rot. Bonds3

About (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11991681) has the molecular formula C21H31NO2Se and a molecular weight of 408.44 g/mol. Its IUPAC name is (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11991681
Molecular FormulaC21H31NO2Se
Molecular Weight408.44 g/mol
Exact Mass409.15
IUPAC Name(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@@H](C[Se]c3ccccc3)CN1C2(C)C
InChIInChI=1S/C21H31NO2Se/c1-15-9-10-18-19(11-15)24-20-13-23-16(12-22(20)21(18,2)3)14-25-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14H2,1-3H3/t15-,16-,18-,19-,20+/m1/s1
InChIKeyMMVIVUSYUHOPTE-BDUQCRIQSA-N
XLogP3.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11991681) is (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@@H](C[Se]c3ccccc3)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is MMVIVUSYUHOPTE-BDUQCRIQSA-N. The full InChI is InChI=1S/C21H31NO2Se/c1-15-9-10-18-19(11-15)24-20-13-23-16(12-22(20)21(18,2)3)14-25-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14H2,1-3H3/t15-,16-,18-,19-,20+/m1/s1.
What are the key properties of (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 408.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,13R)-2,2,6-trimethyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11991681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).