(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane

C16H19NO4 — CID 101491608

IUPAC(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]2N[C@@H]12
InChIInChI=1S/C16H19NO4/c1-2-8-18-16-13-12(17-13)14-11(20-16)9-19-15(21-14)10-6-4-3-5-7-10/h2-7,11-17H,1,8-9H2/t11-,12+,13-,14-,15?,16+/m1/s1
InChIKeyGMOHRWGVVBYTKL-YLUFJFMLSA-N
MW289.33 g/mol
LogP1.37
Rot. Bonds4

About (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane

(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane (PubChem CID 101491608) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane.

Molecular Properties

Compound Name(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
PubChem CID101491608
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]2N[C@@H]12
InChIInChI=1S/C16H19NO4/c1-2-8-18-16-13-12(17-13)14-11(20-16)9-19-15(21-14)10-6-4-3-5-7-10/h2-7,11-17H,1,8-9H2/t11-,12+,13-,14-,15?,16+/m1/s1
InChIKeyGMOHRWGVVBYTKL-YLUFJFMLSA-N
XLogP1.37
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 102204485
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-7,8-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10740222
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
[(4aR,6S,7R,8S,8aR)-8-(2-chloroacetyl)oxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10505168
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 25232318
2-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 139070663
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The IUPAC name of (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane (CID 101491608) is (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane.
What is the SMILES notation for (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The canonical SMILES for (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]2N[C@@H]12.
What is the InChIKey of (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The InChIKey is GMOHRWGVVBYTKL-YLUFJFMLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-8-18-16-13-12(17-13)14-11(20-16)9-19-15(21-14)10-6-4-3-5-7-10/h2-7,11-17H,1,8-9H2/t11-,12+,13-,14-,15?,16+/m1/s1.
What are the key properties of (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane has a molecular weight of 289.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane is sourced from PubChem (CID 101491608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).