[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate

C21H32O8 — CID 134865621

IUPAC[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3CC[C@]4(C)OC(=O)OC[C@H]4O[C@H]3CC[C@H]2OC1(C)C
InChIInChI=1S/C21H32O8/c1-12(22)25-17-8-7-14-16(28-20(17,2)3)6-5-13-15(26-14)9-10-21(4)18(27-13)11-24-19(23)29-21/h13-18H,5-11H2,1-4H3/t13-,14-,15+,16+,17+,18+,21-/m0/s1
InChIKeyYMMLKNCAESYHEF-UUKWROOHSA-N
MW412.48 g/mol
LogP2.90
Rot. Bonds1

About [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate

[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate (PubChem CID 134865621) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
PubChem CID134865621
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3CC[C@]4(C)OC(=O)OC[C@H]4O[C@H]3CC[C@H]2OC1(C)C
InChIInChI=1S/C21H32O8/c1-12(22)25-17-8-7-14-16(28-20(17,2)3)6-5-13-15(26-14)9-10-21(4)18(27-13)11-24-19(23)29-21/h13-18H,5-11H2,1-4H3/t13-,14-,15+,16+,17+,18+,21-/m0/s1
InChIKeyYMMLKNCAESYHEF-UUKWROOHSA-N
XLogP2.90
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate with MolForge

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Related Compounds

(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 11058419
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853
[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511858
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
(1S,3R,8S,11R,14R)-14-hydroxy-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 134865654
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 135010548
(1S,3R,8S,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067885
(1S,3R,8S,11R)-13-methoxy-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067886
(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069536
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069930

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate?
The IUPAC name of [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate (CID 134865621) is [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate.
What is the SMILES notation for [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate?
The canonical SMILES for [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3CC[C@]4(C)OC(=O)OC[C@H]4O[C@H]3CC[C@H]2OC1(C)C.
What is the InChIKey of [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate?
The InChIKey is YMMLKNCAESYHEF-UUKWROOHSA-N. The full InChI is InChI=1S/C21H32O8/c1-12(22)25-17-8-7-14-16(28-20(17,2)3)6-5-13-15(26-14)9-10-21(4)18(27-13)11-24-19(23)29-21/h13-18H,5-11H2,1-4H3/t13-,14-,15+,16+,17+,18+,21-/m0/s1.
What are the key properties of [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate?
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate has a molecular weight of 412.48 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate is sourced from PubChem (CID 134865621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).