(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol

C22H31NO2 — CID 11244763

IUPAC(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(CC=CC[C@@]1(O)c1ccccc1)C2(C)C
InChIInChI=1S/C22H31NO2/c1-16-11-12-18-19(15-16)25-20-22(24,17-9-5-4-6-10-17)13-7-8-14-23(20)21(18,2)3/h4-10,16,18-20,24H,11-15H2,1-3H3/t16-,18-,19-,20+,22-/m1/s1
InChIKeyCJXMBNVQMJCWCR-ZEWLQOSNSA-N
MW341.49 g/mol
LogP4.08
Rot. Bonds1

About (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol

(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol (PubChem CID 11244763) has the molecular formula C22H31NO2 and a molecular weight of 341.49 g/mol. Its IUPAC name is (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol.

Molecular Properties

Compound Name(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
PubChem CID11244763
Molecular FormulaC22H31NO2
Molecular Weight341.49 g/mol
Exact Mass341.24
IUPAC Name(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(CC=CC[C@@]1(O)c1ccccc1)C2(C)C
InChIInChI=1S/C22H31NO2/c1-16-11-12-18-19(15-16)25-20-22(24,17-9-5-4-6-10-17)13-7-8-14-23(20)21(18,2)3/h4-10,16,18-20,24H,11-15H2,1-3H3/t16-,18-,19-,20+,22-/m1/s1
InChIKeyCJXMBNVQMJCWCR-ZEWLQOSNSA-N
XLogP4.08
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol with MolForge

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Launch Full Analysis

Related Compounds

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(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
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(1S)-1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-phenylethanol
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CID 11450312

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The IUPAC name of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol (CID 11244763) is (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol.
What is the SMILES notation for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The canonical SMILES for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(CC=CC[C@@]1(O)c1ccccc1)C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
The InChIKey is CJXMBNVQMJCWCR-ZEWLQOSNSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16-11-12-18-19(15-16)25-20-22(24,17-9-5-4-6-10-17)13-7-8-14-23(20)21(18,2)3/h4-10,16,18-20,24H,11-15H2,1-3H3/t16-,18-,19-,20+,22-/m1/s1.
What are the key properties of (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol?
(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol has a molecular weight of 341.49 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol is sourced from PubChem (CID 11244763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).