(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane

C21H26O3 — CID 124796136

IUPAC(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane
SMILESCO[C@@H]1O[C@@H]2CC[C@@H]3[C@@H]4[C@H]5[C@H]6[C@H]7[C@H]4[C@@H]4O[C@H]8CC[C@@H]([C@H]78)[C@@H]6[C@@]14[C@@H]5[C@@H]32
InChIInChI=1S/C21H26O3/c1-22-20-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(21)23-8)6-2-4-9(24-20)11(6)18(14)21/h6-20H,2-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13-,14-,15+,16-,17-,18+,19-,20+,21-/m0/s1
InChIKeyRRUNHOPDGXUDJX-GTLDSCEGSA-N
MW326.44 g/mol
LogP2.55
Rot. Bonds1

About (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane

(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane (PubChem CID 124796136) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane.

Molecular Properties

Compound Name(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane
PubChem CID124796136
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane
SMILESCO[C@@H]1O[C@@H]2CC[C@@H]3[C@@H]4[C@H]5[C@H]6[C@H]7[C@H]4[C@@H]4O[C@H]8CC[C@@H]([C@H]78)[C@@H]6[C@@]14[C@@H]5[C@@H]32
InChIInChI=1S/C21H26O3/c1-22-20-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(21)23-8)6-2-4-9(24-20)11(6)18(14)21/h6-20H,2-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13-,14-,15+,16-,17-,18+,19-,20+,21-/m0/s1
InChIKeyRRUNHOPDGXUDJX-GTLDSCEGSA-N
XLogP2.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane with MolForge

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Related Compounds

(1R,2S,3S,4R,7R,9R,10R,11S,12S,13R,14S,15S,18S,20R,21S,22S)-9,20-dimethoxy-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-10,21-diol
CID 98556867
(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
(1S,2S,3S,5S,7S,10S,11R,12R,13S,14S,15S,16S,18S,21S,22R,23S)-5-methoxy-15-methyl-6,17-dioxanonacyclo[11.10.0.02,21.03,12.03,16.07,11.010,14.015,23.018,22]tricosane
CID 124911247
(1R,2S,3S,5R,7R,10S,11S,12S,13R,14R,15R,16R,18R,21S,22S,23R)-5-methoxy-15-methyl-6,17-dioxanonacyclo[11.10.0.02,21.03,12.03,16.07,11.010,14.015,23.018,22]tricosane
CID 98556862
(1S,2R,3S,5R,7R,10R,11S,12R,13S,14S,15S,17R,19S,22R,23S,24R)-4,6,16,18-tetraoxadecacyclo[11.11.0.02,22.03,5.03,12.07,11.010,14.015,17.015,24.019,23]tetracosane
CID 124920895
(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
(1R,2S,3R,4R,7R,9R,10S,11R,12S,13R,14R,17S,19R,20S)-9,19-bis(dimethoxymethyl)-8,18-dioxaoctacyclo[9.9.0.02,9.03,7.04,20.010,14.012,19.013,17]icosane
CID 124924737
pentacyclo[4.4.0.02,8.03,5.04,7]decane
CID 90487238
ethane;hexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane
CID 160503054
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
3,3a-dimethoxy-1-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan
CID 148553719

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane?
The IUPAC name of (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane (CID 124796136) is (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane.
What is the SMILES notation for (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane?
The canonical SMILES for (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane is CO[C@@H]1O[C@@H]2CC[C@@H]3[C@@H]4[C@H]5[C@H]6[C@H]7[C@H]4[C@@H]4O[C@H]8CC[C@@H]([C@H]78)[C@@H]6[C@@]14[C@@H]5[C@@H]32.
What is the InChIKey of (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane?
The InChIKey is RRUNHOPDGXUDJX-GTLDSCEGSA-N. The full InChI is InChI=1S/C21H26O3/c1-22-20-21-17-7-3-5-8-10(7)13-15(17)14-12(16(13)19(21)23-8)6-2-4-9(24-20)11(6)18(14)21/h6-20H,2-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13-,14-,15+,16-,17-,18+,19-,20+,21-/m0/s1.
What are the key properties of (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane?
(1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane has a molecular weight of 326.44 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,6R,9R,10R,11S,12R,13R,14S,15S,17S,20R,21R,22R)-4-methoxy-5,16-dioxanonacyclo[10.10.0.02,20.03,11.03,15.06,10.09,13.014,22.017,21]docosane is sourced from PubChem (CID 124796136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).