1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

C18H23NO5S — CID 23240244

IUPAC1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2SC(C)N(C(C)=O)[C@H]12
InChIInChI=1S/C18H23NO5S/c1-10(20)19-11(2)25-16-14(19)18(21-3)23-13-9-22-17(24-15(13)16)12-7-5-4-6-8-12/h4-8,11,13-18H,9H2,1-3H3/t11?,13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyFBSCNKNPGSWCMF-RYRFESMMSA-N
MW365.45 g/mol
LogP2.15
Rot. Bonds2

About 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (PubChem CID 23240244) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
PubChem CID23240244
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2SC(C)N(C(C)=O)[C@H]12
InChIInChI=1S/C18H23NO5S/c1-10(20)19-11(2)25-16-14(19)18(21-3)23-13-9-22-17(24-15(13)16)12-7-5-4-6-8-12/h4-8,11,13-18H,9H2,1-3H3/t11?,13-,14+,15-,16-,17-,18+/m1/s1
InChIKeyFBSCNKNPGSWCMF-RYRFESMMSA-N
XLogP2.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone with MolForge

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Related Compounds

(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
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(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
(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,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
(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
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The IUPAC name of 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (CID 23240244) is 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2SC(C)N(C(C)=O)[C@H]12.
What is the InChIKey of 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The InChIKey is FBSCNKNPGSWCMF-RYRFESMMSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-10(20)19-11(2)25-16-14(19)18(21-3)23-13-9-22-17(24-15(13)16)12-7-5-4-6-8-12/h4-8,11,13-18H,9H2,1-3H3/t11?,13-,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone has a molecular weight of 365.45 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R,7S,9R,12R)-7-methoxy-4-methyl-12-phenyl-8,11,13-trioxa-3-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is sourced from PubChem (CID 23240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).