(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane

C18H23NO5 — CID 101145772

IUPAC(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCN1O[C@H](c2ccccc2)[C@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H]21
InChIInChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)12-11(9-20-15)13(24-19(12)3)10-7-5-4-6-8-10/h4-8,11-17H,9H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyOAWORFAFTUDORZ-QURQKCQSSA-N
MW333.38 g/mol
LogP1.86
Rot. Bonds1

About (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane

(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane (PubChem CID 101145772) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane.

Molecular Properties

Compound Name(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
PubChem CID101145772
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCN1O[C@H](c2ccccc2)[C@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H]21
InChIInChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)12-11(9-20-15)13(24-19(12)3)10-7-5-4-6-8-10/h4-8,11-17H,9H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyOAWORFAFTUDORZ-QURQKCQSSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane with MolForge

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Related Compounds

(1R,2R,3S,8R,10R,11R,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10579013
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
(1R,2R,6S,7R,11R)-11-[(3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 11432157
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369194
(3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 102008825
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
(1R,2R,6S,7R,11R)-11-[(4S,7R)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 134853736
2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925199
3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-5-phenyl-3-(phenylmethoxymethyl)-1,2-oxazole
CID 11812187
(1R,2R,5S,9R,10S,11R)-8-methyl-10-phenylmethoxy-3,7,12,14-tetraoxa-8-azatetracyclo[9.2.1.02,9.05,9]tetradecane
CID 21671058

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The IUPAC name of (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane (CID 101145772) is (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane.
What is the SMILES notation for (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The canonical SMILES for (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane is CN1O[C@H](c2ccccc2)[C@H]2CO[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H]21.
What is the InChIKey of (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The InChIKey is OAWORFAFTUDORZ-QURQKCQSSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)12-11(9-20-15)13(24-19(12)3)10-7-5-4-6-8-10/h4-8,11-17H,9H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
(1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane has a molecular weight of 333.38 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,9S,10R,14R)-3,12,12-trimethyl-5-phenyl-4,8,11,13,15-pentaoxa-3-azatetracyclo[7.6.0.02,6.010,14]pentadecane is sourced from PubChem (CID 101145772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).