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

C23H31NO2 — CID 10882731

IUPAC(3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-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](c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C23H31NO2/c1-14-10-11-17-18(12-14)26-20-19-16(15-8-6-5-7-9-15)13-23(19,4)21(25)24(20)22(17,2)3/h5-9,14,16-20H,10-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,23+/m1/s1
InChIKeyWHLHAKUWWACNJY-AZYFGRAOSA-N
MW353.51 g/mol
LogP4.58
Rot. Bonds1

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

(3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (PubChem CID 10882731) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
PubChem CID10882731
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-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](c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C23H31NO2/c1-14-10-11-17-18(12-14)26-20-19-16(15-8-6-5-7-9-15)13-23(19,4)21(25)24(20)22(17,2)3/h5-9,14,16-20H,10-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,23+/m1/s1
InChIKeyWHLHAKUWWACNJY-AZYFGRAOSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-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,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The IUPAC name of (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (CID 10882731) is (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-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,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The canonical SMILES for (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-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](c4ccccc4)C[C@]3(C)C(=O)N1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The InChIKey is WHLHAKUWWACNJY-AZYFGRAOSA-N. The full InChI is InChI=1S/C23H31NO2/c1-14-10-11-17-18(12-14)26-20-19-16(15-8-6-5-7-9-15)13-23(19,4)21(25)24(20)22(17,2)3/h5-9,14,16-20H,10-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,23+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
(3S,6R,8R,10S,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one has a molecular weight of 353.51 g/mol, XLogP of 4.58, 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,11R,12R,14S)-2,2,6,14-tetramethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is sourced from PubChem (CID 10882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).