(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

C22H26O4 — CID 124911582

IUPAC(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
SMILESC[C@@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]5[C@H]6[C@@H](CC[C@@H]6OC(=O)[C@@]5(C)[C@@H]41)[C@@H]32
InChIInChI=1S/C22H26O4/c1-21-15-7-3-5-10-12(7)18-13(15)14-16(22(18,2)20(24)26-10)8-4-6-9(25-19(21)23)11(8)17(14)21/h7-18H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,14-,15+,16+,17-,18+,21+,22+/m1/s1
InChIKeyQKTJEGVAGWMOHM-GHUGSDNOSA-N
MW354.45 g/mol
LogP2.65
Rot. Bonds

About (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

(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 (PubChem CID 124911582) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124911582
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(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
SMILESC[C@@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]5[C@H]6[C@@H](CC[C@@H]6OC(=O)[C@@]5(C)[C@@H]41)[C@@H]32
InChIInChI=1S/C22H26O4/c1-21-15-7-3-5-10-12(7)18-13(15)14-16(22(18,2)20(24)26-10)8-4-6-9(25-19(21)23)11(8)17(14)21/h7-18H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,14-,15+,16+,17-,18+,21+,22+/m1/s1
InChIKeyQKTJEGVAGWMOHM-GHUGSDNOSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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,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
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
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
(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
(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
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
(1R,3R,6R,7R,9R)-6,9-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98512064
methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
CID 98558216
(1S,2S,3S,4R,5S,6R,9S,11S,12S,13R,14R,15S,16S,17S,20R,22R)-11,22-dimethoxy-10,21-dioxanonacyclo[10.10.0.01,15.02,6.03,14.04,12.05,9.013,17.016,20]docosane
CID 98556200
6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 146254697

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)O[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]5[C@H]6[C@@H](CC[C@@H]6OC(=O)[C@@]5(C)[C@@H]41)[C@@H]32.
What is the InChIKey of (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?
The InChIKey is QKTJEGVAGWMOHM-GHUGSDNOSA-N. The full InChI is InChI=1S/C22H26O4/c1-21-15-7-3-5-10-12(7)18-13(15)14-16(22(18,2)20(24)26-10)8-4-6-9(25-19(21)23)11(8)17(14)21/h7-18H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,14-,15+,16+,17-,18+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124911582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).