(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

C30H41NO2Se — CID 11992120

IUPAC(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@@H](C(C)(C)[Se]c3ccccc3)O[C@@]1(C)c1ccccc1)C2(C)C
InChIInChI=1S/C30H41NO2Se/c1-21-17-18-24-25(19-21)32-27-30(6,22-13-9-7-10-14-22)33-26(20-31(27)28(24,2)3)29(4,5)34-23-15-11-8-12-16-23/h7-16,21,24-27H,17-20H2,1-6H3/t21-,24-,25-,26+,27+,30+/m1/s1
InChIKeyXCDXTLSXGYOQRJ-IEWVJWMVSA-N
MW526.62 g/mol
LogP5.77
Rot. Bonds4

About (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11992120) has the molecular formula C30H41NO2Se and a molecular weight of 526.62 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11992120
Molecular FormulaC30H41NO2Se
Molecular Weight526.62 g/mol
Exact Mass527.23
IUPAC Name(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@@H](C(C)(C)[Se]c3ccccc3)O[C@@]1(C)c1ccccc1)C2(C)C
InChIInChI=1S/C30H41NO2Se/c1-21-17-18-24-25(19-21)32-27-30(6,22-13-9-7-10-14-22)33-26(20-31(27)28(24,2)3)29(4,5)34-23-15-11-8-12-16-23/h7-16,21,24-27H,17-20H2,1-6H3/t21-,24-,25-,26+,27+,30+/m1/s1
InChIKeyXCDXTLSXGYOQRJ-IEWVJWMVSA-N
XLogP5.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.77
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,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Related Compounds

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CID 155405647
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11692586
(1R,2S,5R)-2-[2-[(2S,6S)-7,7-dimethyl-2-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11991925
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868868
(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913597
(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134936167
lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134969939
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(1S,8S,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997297
(1S,8R,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998250
(1S,8S,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998691

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11992120) is (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-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]1N(C[C@@H](C(C)(C)[Se]c3ccccc3)O[C@@]1(C)c1ccccc1)C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is XCDXTLSXGYOQRJ-IEWVJWMVSA-N. The full InChI is InChI=1S/C30H41NO2Se/c1-21-17-18-24-25(19-21)32-27-30(6,22-13-9-7-10-14-22)33-26(20-31(27)28(24,2)3)29(4,5)34-23-15-11-8-12-16-23/h7-16,21,24-27H,17-20H2,1-6H3/t21-,24-,25-,26+,27+,30+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 526.62 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).