(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

C29H35NO2 — CID 11122856

IUPAC(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-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]3C(c4ccccc4)(c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C29H35NO2/c1-19-15-16-22-23(17-19)32-25-24-28(4,26(31)30(25)27(22,2)3)18-29(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23-,24+,25+,28+/m1/s1
InChIKeyHZFWXPGOKUOMHD-JHVVSNSCSA-N
MW429.60 g/mol
LogP5.78
Rot. Bonds2

About (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (PubChem CID 11122856) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
PubChem CID11122856
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-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]3C(c4ccccc4)(c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C29H35NO2/c1-19-15-16-22-23(17-19)32-25-24-28(4,26(31)30(25)27(22,2)3)18-29(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23-,24+,25+,28+/m1/s1
InChIKeyHZFWXPGOKUOMHD-JHVVSNSCSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-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,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The IUPAC name of (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (CID 11122856) is (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.
What is the SMILES notation for (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The canonical SMILES for (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-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]3C(c4ccccc4)(c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The InChIKey is HZFWXPGOKUOMHD-JHVVSNSCSA-N. The full InChI is InChI=1S/C29H35NO2/c1-19-15-16-22-23(17-19)32-25-24-28(4,26(31)30(25)27(22,2)3)18-29(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23-,24+,25+,28+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
(3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one has a molecular weight of 429.60 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11R,14S)-2,2,6,14-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is sourced from PubChem (CID 11122856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).