(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

C17H21NO5 — CID 11681273

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3N(c3ccccc3)O4)[C@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)21-15-14-13(20-16(15)22-17)12-8-11(9-19-14)23-18(12)10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13-,14+,15-,16-/m1/s1
InChIKeyUDDFBIPULIIBLT-ZTYXSZCMSA-N
MW319.36 g/mol
LogP1.84
Rot. Bonds1

About (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

(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 (PubChem CID 11681273) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11681273
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3N(c3ccccc3)O4)[C@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)21-15-14-13(20-16(15)22-17)12-8-11(9-19-14)23-18(12)10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13-,14+,15-,16-/m1/s1
InChIKeyUDDFBIPULIIBLT-ZTYXSZCMSA-N
XLogP1.84
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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
(1R,9S,10R,14R)-9,12,12-trimethyl-3-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
CID 24879778

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3N(c3ccccc3)O4)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is UDDFBIPULIIBLT-ZTYXSZCMSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)21-15-14-13(20-16(15)22-17)12-8-11(9-19-14)23-18(12)10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12+,13-,14+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.36 g/mol, XLogP of 1.84, 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-dimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane is sourced from PubChem (CID 11681273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).