(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one

C16H19NO3S — CID 12994669

IUPAC(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2ON3CCC[C@@H]3[C@@H]12
InChIInChI=1S/C16H19NO3S/c18-16-14-12-7-4-9-17(12)20-15(14)13(8-10-19-16)21-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyYMOCOJCFCZFEQJ-LXTVHRRPSA-N
MW305.40 g/mol
LogP2.49
Rot. Bonds2

About (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one

(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one (PubChem CID 12994669) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one.

Molecular Properties

Compound Name(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
PubChem CID12994669
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2ON3CCC[C@@H]3[C@@H]12
InChIInChI=1S/C16H19NO3S/c18-16-14-12-7-4-9-17(12)20-15(14)13(8-10-19-16)21-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeyYMOCOJCFCZFEQJ-LXTVHRRPSA-N
XLogP2.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one with MolForge

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Related Compounds

(1S,2R,8R,9R)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 21673476
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11488375
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11488376
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
CID 11775077
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate
CID 11775078
(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
(1S,2S,9R,10R)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
CID 102092675

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one?
The IUPAC name of (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one (CID 12994669) is (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one.
What is the SMILES notation for (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one?
The canonical SMILES for (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one is O=C1OCC[C@H](Sc2ccccc2)[C@H]2ON3CCC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one?
The InChIKey is YMOCOJCFCZFEQJ-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16-14-12-7-4-9-17(12)20-15(14)13(8-10-19-16)21-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one?
(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one has a molecular weight of 305.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one is sourced from PubChem (CID 12994669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).