(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane

C18H23NO5 — CID 11667126

IUPAC(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESC[C@H]1[C@H]2[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC[C@@H]1ON2c1ccccc1
InChIInChI=1S/C18H23NO5/c1-10-12-9-20-15-14(21-17-16(15)22-18(2,3)23-17)13(10)19(24-12)11-7-5-4-6-8-11/h4-8,10,12-17H,9H2,1-3H3/t10-,12+,13+,14-,15+,16-,17-/m1/s1
InChIKeyAGDZKUUKPOXJHI-CUGRHUDCSA-N
MW333.38 g/mol
LogP2.09
Rot. Bonds1

About (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane

(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane (PubChem CID 11667126) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane.

Molecular Properties

Compound Name(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
PubChem CID11667126
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESC[C@H]1[C@H]2[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC[C@@H]1ON2c1ccccc1
InChIInChI=1S/C18H23NO5/c1-10-12-9-20-15-14(21-17-16(15)22-18(2,3)23-17)13(10)19(24-12)11-7-5-4-6-8-11/h4-8,10,12-17H,9H2,1-3H3/t10-,12+,13+,14-,15+,16-,17-/m1/s1
InChIKeyAGDZKUUKPOXJHI-CUGRHUDCSA-N
XLogP2.09
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane with MolForge

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Related Compounds

(4R,8R,9S)-6,6-dimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 101390168
(1R,2S,4S,8S,9R,12S)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 139090985
(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol
CID 11002528
(1S,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 11045867
(1R,2S,6R,9R,10R,14R)-5,5,12,12-tetramethyl-3-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
CID 11508502
(1R,2R,4R,8R,9R,12S)-6,6-dimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 11573299
(1R,2R,4R,8R,9R,12S,15R)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 11624134
(1R,2S,6R,9S,10R,14R)-5,5,12,12-tetramethyl-3-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
CID 11667393
(1S,2R,4R,8R,9S,12R)-6,6-dimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 11681273
(1R,2R,4R,8R,9R,12S)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 12170082
(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 23583041
(1S,2R,4R,8R,9S,12R)-6,6,9-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 24879777

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The IUPAC name of (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane (CID 11667126) is (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane.
What is the SMILES notation for (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The canonical SMILES for (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane is C[C@H]1[C@H]2[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC[C@@H]1ON2c1ccccc1.
What is the InChIKey of (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The InChIKey is AGDZKUUKPOXJHI-CUGRHUDCSA-N. The full InChI is InChI=1S/C18H23NO5/c1-10-12-9-20-15-14(21-17-16(15)22-18(2,3)23-17)13(10)19(24-12)11-7-5-4-6-8-11/h4-8,10,12-17H,9H2,1-3H3/t10-,12+,13+,14-,15+,16-,17-/m1/s1.
What are the key properties of (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
(1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane has a molecular weight of 333.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,8R,9S,12R,15S)-6,6,15-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane is sourced from PubChem (CID 11667126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).