(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane

C18H25NO4 — CID 101467180

IUPAC(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane
SMILESCCN1CC[C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]21
InChIInChI=1S/C18H25NO4/c1-3-19-10-9-13-15(19)16-14(22-18(13)20-2)11-21-17(23-16)12-7-5-4-6-8-12/h4-8,13-18H,3,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyLWOILRSYVKNSRH-PNVOZDDCSA-N
MW319.40 g/mol
LogP2.18
Rot. Bonds3

About (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane

(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane (PubChem CID 101467180) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane
PubChem CID101467180
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane
SMILESCCN1CC[C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]21
InChIInChI=1S/C18H25NO4/c1-3-19-10-9-13-15(19)16-14(22-18(13)20-2)11-21-17(23-16)12-7-5-4-6-8-12/h4-8,13-18H,3,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyLWOILRSYVKNSRH-PNVOZDDCSA-N
XLogP2.18
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

(1S,2R,6S,7S,9R,12R)-7-methoxy-12-phenyl-5-propan-2-yl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369189
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
4-[(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]morpholine
CID 10646814
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane (CID 101467180) is (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane is CCN1CC[C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]21.
What is the InChIKey of (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane?
The InChIKey is LWOILRSYVKNSRH-PNVOZDDCSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-19-10-9-13-15(19)16-14(22-18(13)20-2)11-21-17(23-16)12-7-5-4-6-8-12/h4-8,13-18H,3,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane?
(1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane has a molecular weight of 319.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,9R,12R)-3-ethyl-7-methoxy-12-phenyl-8,11,13-trioxa-3-azatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 101467180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).