(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one

C17H21NO3S — CID 102092675

IUPAC(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
SMILESO=C1OCC[C@@H](Sc2ccccc2)[C@@H]2ON3CCCC[C@H]3[C@H]12
InChIInChI=1S/C17H21NO3S/c19-17-15-13-8-4-5-10-18(13)21-16(15)14(9-11-20-17)22-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14+,15-,16-/m0/s1
InChIKeyXGMWLJKVDDHHGM-FZKCQIBNSA-N
MW319.43 g/mol
LogP2.88
Rot. Bonds2

About (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one

(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one (PubChem CID 102092675) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one.

Molecular Properties

Compound Name(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
PubChem CID102092675
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
SMILESO=C1OCC[C@@H](Sc2ccccc2)[C@@H]2ON3CCCC[C@H]3[C@H]12
InChIInChI=1S/C17H21NO3S/c19-17-15-13-8-4-5-10-18(13)21-16(15)14(9-11-20-17)22-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14+,15-,16-/m0/s1
InChIKeyXGMWLJKVDDHHGM-FZKCQIBNSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one with MolForge

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Related Compounds

(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 12994669
(1S,2R,8R,9R)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 21673476
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11271798
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
CID 11317019
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
CID 11317020
(1R,2R,9S,10S)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
CID 12994665
(1R,2R,9S,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
CID 21673471
(1R,2R,8S,9R)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 21673475

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one?
The IUPAC name of (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one (CID 102092675) is (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one.
What is the SMILES notation for (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one?
The canonical SMILES for (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one is O=C1OCC[C@@H](Sc2ccccc2)[C@@H]2ON3CCCC[C@H]3[C@H]12.
What is the InChIKey of (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one?
The InChIKey is XGMWLJKVDDHHGM-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-17-15-13-8-4-5-10-18(13)21-16(15)14(9-11-20-17)22-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14+,15-,16-/m0/s1.
What are the key properties of (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one?
(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one has a molecular weight of 319.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one is sourced from PubChem (CID 102092675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).