(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione

C21H24O4S — CID 124789666

IUPAC(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
SMILESCS[C@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]5[C@@H]6C(=O)O[C@@H]7CC[C@@H]8[C@@H]7[C@@H]6[C@H]([C@@H]5[C@@H]1[C@@H]43)[C@H]82
InChIInChI=1S/C21H24O4S/c1-26-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(22)24-8)6-2-4-9(25-20(21)23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-,21-/m0/s1
InChIKeyJDROFKWAZRVEEN-OKTARILQSA-N
MW372.49 g/mol
LogP2.36
Rot. Bonds1

About (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione

(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione (PubChem CID 124789666) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione.

Molecular Properties

Compound Name(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
PubChem CID124789666
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
SMILESCS[C@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]5[C@@H]6C(=O)O[C@@H]7CC[C@@H]8[C@@H]7[C@@H]6[C@H]([C@@H]5[C@@H]1[C@@H]43)[C@H]82
InChIInChI=1S/C21H24O4S/c1-26-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(22)24-8)6-2-4-9(25-20(21)23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-,21-/m0/s1
InChIKeyJDROFKWAZRVEEN-OKTARILQSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione with MolForge

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Related Compounds

(1R,2S,3S,4S,7S,10R,11S,12R,13S,14R,15S,18R,21R,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911580
(1R,2R,3R,4S,7S,10S,11S,12R,13S,14R,15S,18R,21S,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911582
(2R)-5,15-diethyl-9,18-dioxapentacyclo[9.9.0.02,8.03,20.012,17]icosane-10,19-dione
CID 167247459
methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate
CID 124790030
(1R,2R,3R,5S,7S,10R,11R,12S,13R,14S,15R,17S,19S,22S,23R,24S)-6,18-dioxadecacyclo[11.11.0.02,22.03,5.03,12.07,11.010,14.015,17.015,24.019,23]tetracosane
CID 98556835
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2R,3R,5S,7S,10R,11R,12S,13R,14S,15R,17S,19R,22S,23S,24S)-6,18-dioxadecacyclo[11.11.0.02,22.03,5.03,12.07,11.010,14.015,17.015,24.019,23]tetracosane
CID 98556836
(1R,4S,6S,7S,11S)-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecane-2,10-dione
CID 122219892
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 23327737
(1S,4S,5S)-4-methylsulfanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 132551226
(4R,7R,8R,9R,11R,12S,13S,14S,15S,16R,18R,19R,20R,23R)-3,24-dioxaundecacyclo[24.5.1.11,28.126,30.04,8.07,11.09,13.012,15.014,18.016,20.019,23]tetratriacontane-2,25-dione
CID 10576971
1-[(1S,2S,3R,4S,7R,9R,10R,11S,12S,13R,14S,15R,18R,20S,21R,22R)-20-(2,5-dioxopyrrolidin-1-yl)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]pyrrolidine-2,5-dione
CID 98556843

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione?
The IUPAC name of (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione (CID 124789666) is (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione.
What is the SMILES notation for (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione?
The canonical SMILES for (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione is CS[C@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]5[C@@H]6C(=O)O[C@@H]7CC[C@@H]8[C@@H]7[C@@H]6[C@H]([C@@H]5[C@@H]1[C@@H]43)[C@H]82.
What is the InChIKey of (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione?
The InChIKey is JDROFKWAZRVEEN-OKTARILQSA-N. The full InChI is InChI=1S/C21H24O4S/c1-26-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(22)24-8)6-2-4-9(25-20(21)23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-,21-/m0/s1.
What are the key properties of (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione?
(1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione has a molecular weight of 372.49 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,7R,10S,11S,12R,13S,14R,15R,18R,21S,22S)-10-methylsulfanyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione is sourced from PubChem (CID 124789666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).