(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane

C16H21NO5 — CID 101369194

IUPAC(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CCN(O)[C@H]12
InChIInChI=1S/C16H21NO5/c1-19-16-13-11(7-8-17(13)18)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,11-16,18H,7-9H2,1H3/t11-,12-,13+,14+,15-,16+/m1/s1
InChIKeyWERUAWNFWLDMEW-XMEMRUQMSA-N
MW307.35 g/mol
LogP1.55
Rot. Bonds2

About (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane

(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane (PubChem CID 101369194) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
PubChem CID101369194
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CCN(O)[C@H]12
InChIInChI=1S/C16H21NO5/c1-19-16-13-11(7-8-17(13)18)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,11-16,18H,7-9H2,1H3/t11-,12-,13+,14+,15-,16+/m1/s1
InChIKeyWERUAWNFWLDMEW-XMEMRUQMSA-N
XLogP1.55
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

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(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 46188977
6-Methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
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(6R,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134835555
(6S,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
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1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4lambda6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (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) is (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CCN(O)[C@H]12.
What is the InChIKey of (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane?
The InChIKey is WERUAWNFWLDMEW-XMEMRUQMSA-N. The full InChI is InChI=1S/C16H21NO5/c1-19-16-13-11(7-8-17(13)18)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,11-16,18H,7-9H2,1H3/t11-,12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane?
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane has a molecular weight of 307.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 101369194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).