ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

C22H28O8S — CID 101161232

IUPACethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H28O8S/c1-5-25-14(23)12-22(20(24)26-6-2)18(31-13-10-8-7-9-11-13)16-15(29-22)17-19(27-16)30-21(3,4)28-17/h7-11,15-19H,5-6,12H2,1-4H3/t15-,16-,17-,18+,19-,22-/m1/s1
InChIKeyZKTMBOFGXDLJOD-XAUGGJLPSA-N
MW452.53 g/mol
LogP2.68
Rot. Bonds7

About ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 101161232) has the molecular formula C22H28O8S and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID101161232
Molecular FormulaC22H28O8S
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Nameethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1Sc1ccccc1
InChIInChI=1S/C22H28O8S/c1-5-25-14(23)12-22(20(24)26-6-2)18(31-13-10-8-7-9-11-13)16-15(29-22)17-19(27-16)30-21(3,4)28-17/h7-11,15-19H,5-6,12H2,1-4H3/t15-,16-,17-,18+,19-,22-/m1/s1
InChIKeyZKTMBOFGXDLJOD-XAUGGJLPSA-N
XLogP2.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
CID 59378995
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155409101
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 159246990
[(2'S,3aR,5R)-2'-ethoxycarbonyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-phenylsulfanium
CID 164048701
(3aR,4S)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935211
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935252
Ethyl 10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 5231905
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 10918079
ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11048708
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11049324
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11124395

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 101161232) is ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is CCOC(=O)C[C@@]1(C(=O)OCC)O[C@@H]2[C@@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1Sc1ccccc1.
What is the InChIKey of ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is ZKTMBOFGXDLJOD-XAUGGJLPSA-N. The full InChI is InChI=1S/C22H28O8S/c1-5-25-14(23)12-22(20(24)26-6-2)18(31-13-10-8-7-9-11-13)16-15(29-22)17-19(27-16)30-21(3,4)28-17/h7-11,15-19H,5-6,12H2,1-4H3/t15-,16-,17-,18+,19-,22-/m1/s1.
What are the key properties of ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,8R,9S,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 101161232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).