(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one

C16H19NO3S — CID 102001597

IUPAC(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
SMILESCO[C@H]1SC[C@@H]2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3[C@@H]21
InChIInChI=1S/C16H19NO3S/c1-19-16-14-11(9-21-16)7-12-15(18)20-8-13(17(12)14)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14-,16-/m0/s1
InChIKeyKJJWDQWJBLQHRT-HAFSJTIUSA-N
MW305.40 g/mol
LogP2.06
Rot. Bonds2

About (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one

(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one (PubChem CID 102001597) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one.

Molecular Properties

Compound Name(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
PubChem CID102001597
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
SMILESCO[C@H]1SC[C@@H]2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3[C@@H]21
InChIInChI=1S/C16H19NO3S/c1-19-16-14-11(9-21-16)7-12-15(18)20-8-13(17(12)14)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14-,16-/m0/s1
InChIKeyKJJWDQWJBLQHRT-HAFSJTIUSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one with MolForge

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Related Compounds

(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
CID 134971092
(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 69484854
(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
CID 15537521
(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
CID 102012783
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 11772351
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 101115156
(1R,2S,6S,9R)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 10890601

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one?
The IUPAC name of (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one (CID 102001597) is (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one.
What is the SMILES notation for (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one?
The canonical SMILES for (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one is CO[C@H]1SC[C@@H]2C[C@H]3C(=O)OC[C@H](c4ccccc4)N3[C@@H]21.
What is the InChIKey of (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one?
The InChIKey is KJJWDQWJBLQHRT-HAFSJTIUSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-19-16-14-11(9-21-16)7-12-15(18)20-8-13(17(12)14)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12-,13+,14-,16-/m0/s1.
What are the key properties of (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one?
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one has a molecular weight of 305.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one is sourced from PubChem (CID 102001597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).