(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

C22H30O6 — CID 98556867

IUPAC(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
SMILESCO[C@@H]1O[C@H]2CC[C@H]3[C@H]2[C@H]2[C@H]4[C@H]5[C@H]6[C@@H]7[C@@H](CC[C@H]7O[C@@H](OC)[C@@]6(O)[C@@H]34)[C@@H]5[C@@]12O
InChIInChI=1S/C22H30O6/c1-25-19-21(23)15-7-4-6-10-12(7)18-13(15)14-16(22(18,24)20(26-2)28-10)8-3-5-9(27-19)11(8)17(14)21/h7-20,23-24H,3-6H2,1-2H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22-/m1/s1
InChIKeyRJJXWMZYJXNNPT-RPRAURNUSA-N
MW390.48 g/mol
LogP1.00
Rot. Bonds2

About (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

(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 (PubChem CID 98556867) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98556867
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(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
SMILESCO[C@@H]1O[C@H]2CC[C@H]3[C@H]2[C@H]2[C@H]4[C@H]5[C@H]6[C@@H]7[C@@H](CC[C@H]7O[C@@H](OC)[C@@]6(O)[C@@H]34)[C@@H]5[C@@]12O
InChIInChI=1S/C22H30O6/c1-25-19-21(23)15-7-4-6-10-12(7)18-13(15)14-16(22(18,24)20(26-2)28-10)8-3-5-9(27-19)11(8)17(14)21/h7-20,23-24H,3-6H2,1-2H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22-/m1/s1
InChIKeyRJJXWMZYJXNNPT-RPRAURNUSA-N
XLogP1.00
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(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,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
(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
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
N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide
CID 98558281

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1O[C@H]2CC[C@H]3[C@H]2[C@H]2[C@H]4[C@H]5[C@H]6[C@@H]7[C@@H](CC[C@H]7O[C@@H](OC)[C@@]6(O)[C@@H]34)[C@@H]5[C@@]12O.
What is the InChIKey of (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?
The InChIKey is RJJXWMZYJXNNPT-RPRAURNUSA-N. The full InChI is InChI=1S/C22H30O6/c1-25-19-21(23)15-7-4-6-10-12(7)18-13(15)14-16(22(18,24)20(26-2)28-10)8-3-5-9(27-19)11(8)17(14)21/h7-20,23-24H,3-6H2,1-2H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98556867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).