(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

C18H23NO5 — CID 24879777

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@@H]3[C@@H]4C[C@H](CO[C@]3(C)[C@H]2O1)ON4c1ccccc1
InChIInChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-13-9-12(10-20-18(14,15)3)24-19(13)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,18+/m1/s1
InChIKeyLACRWGKGJIRTFC-HOIZKXCTSA-N
MW333.38 g/mol
LogP2.23
Rot. Bonds1

About (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

(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 (PubChem CID 24879777) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24879777
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@@H]3[C@@H]4C[C@H](CO[C@]3(C)[C@H]2O1)ON4c1ccccc1
InChIInChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-13-9-12(10-20-18(14,15)3)24-19(13)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,18+/m1/s1
InChIKeyLACRWGKGJIRTFC-HOIZKXCTSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@@H]3[C@@H]4C[C@H](CO[C@]3(C)[C@H]2O1)ON4c1ccccc1.
What is the InChIKey of (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?
The InChIKey is LACRWGKGJIRTFC-HOIZKXCTSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-13-9-12(10-20-18(14,15)3)24-19(13)11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14-,15+,16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.38 g/mol, XLogP of 2.23, 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)-6,6,9-trimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane is sourced from PubChem (CID 24879777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).