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

C27H35NO2Se — CID 11991747

IUPAC(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-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]1[C@H](c3ccccc3)O[C@H](C[Se]c3ccccc3)CN1C2(C)C
InChIInChI=1S/C27H35NO2Se/c1-19-14-15-23-24(16-19)30-26-25(20-10-6-4-7-11-20)29-21(17-28(26)27(23,2)3)18-31-22-12-8-5-9-13-22/h4-13,19,21,23-26H,14-18H2,1-3H3/t19-,21+,23-,24-,25+,26+/m1/s1
InChIKeyBHVASMYKECMFDT-UTARBRDJSA-N
MW484.54 g/mol
LogP4.82
Rot. Bonds4

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

(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11991747) has the molecular formula C27H35NO2Se and a molecular weight of 484.54 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11991747
Molecular FormulaC27H35NO2Se
Molecular Weight484.54 g/mol
Exact Mass485.18
IUPAC Name(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-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]1[C@H](c3ccccc3)O[C@H](C[Se]c3ccccc3)CN1C2(C)C
InChIInChI=1S/C27H35NO2Se/c1-19-14-15-23-24(16-19)30-26-25(20-10-6-4-7-11-20)29-21(17-28(26)27(23,2)3)18-31-22-12-8-5-9-13-22/h4-13,19,21,23-26H,14-18H2,1-3H3/t19-,21+,23-,24-,25+,26+/m1/s1
InChIKeyBHVASMYKECMFDT-UTARBRDJSA-N
XLogP4.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.82
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-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Related Compounds

(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone
CID 12966644
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(3S,6R,8R,10S,13S)-2,2,6-trimethyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991752
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(1R,3S,4R,5S,9S,12R)-8,8,12-trimethyl-4-phenyl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 11121812
(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10538734
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11991747) is (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-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-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-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]1[C@H](c3ccccc3)O[C@H](C[Se]c3ccccc3)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is BHVASMYKECMFDT-UTARBRDJSA-N. The full InChI is InChI=1S/C27H35NO2Se/c1-19-14-15-23-24(16-19)30-26-25(20-10-6-4-7-11-20)29-21(17-28(26)27(23,2)3)18-31-22-12-8-5-9-13-22/h4-13,19,21,23-26H,14-18H2,1-3H3/t19-,21+,23-,24-,25+,26+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 484.54 g/mol, XLogP of 4.82, 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-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11991747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).