(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

C22H29NO2 — CID 10882333

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](C[C@H]3c3ccccc3)C(=O)N1C2(C)C
InChIInChI=1S/C22H29NO2/c1-13-9-10-17-18(11-13)25-21-19-15(14-7-5-4-6-8-14)12-16(19)20(24)23(21)22(17,2)3/h4-8,13,15-19,21H,9-12H2,1-3H3/t13-,15+,16-,17-,18-,19+,21+/m1/s1
InChIKeyUWUPHPOWQVSXOH-MPCQSINHSA-N
MW339.48 g/mol
LogP4.19
Rot. Bonds1

About (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

(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 (PubChem CID 10882333) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10882333
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](C[C@H]3c3ccccc3)C(=O)N1C2(C)C
InChIInChI=1S/C22H29NO2/c1-13-9-10-17-18(11-13)25-21-19-15(14-7-5-4-6-8-14)12-16(19)20(24)23(21)22(17,2)3/h4-8,13,15-19,21H,9-12H2,1-3H3/t13-,15+,16-,17-,18-,19+,21+/m1/s1
InChIKeyUWUPHPOWQVSXOH-MPCQSINHSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](C[C@H]3c3ccccc3)C(=O)N1C2(C)C.
What is the InChIKey of (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?
The InChIKey is UWUPHPOWQVSXOH-MPCQSINHSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13-9-10-17-18(11-13)25-21-19-15(14-7-5-4-6-8-14)12-16(19)20(24)23(21)22(17,2)3/h4-8,13,15-19,21H,9-12H2,1-3H3/t13-,15+,16-,17-,18-,19+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.48 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10882333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).