(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C17H21NO5S — CID 101375794

IUPAC(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCCO[C@@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]3CCCN3O[C@@H]12
InChIInChI=1S/C17H21NO5S/c1-3-21-15-14-17(16(19)22-15,13-5-4-10-18(13)23-14)24(20)12-8-6-11(2)7-9-12/h6-9,13-15H,3-5,10H2,1-2H3/t13-,14-,15+,17+,24?/m0/s1
InChIKeyGQJRQPVQLHGTFZ-CTCFVXBWSA-N
MW351.42 g/mol
LogP1.54
Rot. Bonds4

About (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 101375794) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID101375794
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCCO[C@@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]3CCCN3O[C@@H]12
InChIInChI=1S/C17H21NO5S/c1-3-21-15-14-17(16(19)22-15,13-5-4-10-18(13)23-14)24(20)12-8-6-11(2)7-9-12/h6-9,13-15H,3-5,10H2,1-2H3/t13-,14-,15+,17+,24?/m0/s1
InChIKeyGQJRQPVQLHGTFZ-CTCFVXBWSA-N
XLogP1.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,5S,6R)-5-ethoxy-2-[(S)-(4-methylphenyl)sulfinyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11674720
(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 11088561
ethyl (1R,2R,7S,8S,9R)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
CID 25136596
(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
CID 101415366
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 46939367
(2R)-2-ethoxy-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 10923482
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
5-ethoxy-2-[(4-methylphenyl)methyl]-1,2-oxazolidine
CID 10846631
(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 101376717
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
CID 25067988
N-[1-(3-ethoxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 47735927

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 101375794) is (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is CCO[C@@H]1OC(=O)[C@@]2(S(=O)c3ccc(C)cc3)[C@@H]3CCCN3O[C@@H]12.
What is the InChIKey of (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is GQJRQPVQLHGTFZ-CTCFVXBWSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-21-15-14-17(16(19)22-15,13-5-4-10-18(13)23-14)24(20)12-8-6-11(2)7-9-12/h6-9,13-15H,3-5,10H2,1-2H3/t13-,14-,15+,17+,24?/m0/s1.
What are the key properties of (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 351.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 101375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).