(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate

C21H30O3 — CID 627019

IUPAC(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CC4OCC5(CCC6CC645)C3CCC12C
InChIInChI=1S/C21H30O3/c1-12(22)24-17-4-3-15-14-9-18-21-10-13(21)5-8-20(21,11-23-18)16(14)6-7-19(15,17)2/h13-18H,3-11H2,1-2H3
InChIKeyWJBVWXREEWOPGZ-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.95
Rot. Bonds1

About (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate

(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate (PubChem CID 627019) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate.

Molecular Properties

Compound Name(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
PubChem CID627019
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CC4OCC5(CCC6CC645)C3CCC12C
InChIInChI=1S/C21H30O3/c1-12(22)24-17-4-3-15-14-9-18-21-10-13(21)5-8-20(21,11-23-18)16(14)6-7-19(15,17)2/h13-18H,3-11H2,1-2H3
InChIKeyWJBVWXREEWOPGZ-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate with MolForge

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Related Compounds

[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 58868784
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(1R,2S,5R,6R,9S,10S,12S,13R,15S)-13-bromo-5-methyl-6-[(2R)-6-methyl-5-oxoheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 23231782
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(3R,5S,6S,8R,9S,10R,13S,14S,17S)-3',6-dihydroxy-4',4',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxazolidine]-17-yl] acetate
CID 11876346
[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 59748867

Frequently Asked Questions

What is the IUPAC name of (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate?
The IUPAC name of (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate (CID 627019) is (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate.
What is the SMILES notation for (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate?
The canonical SMILES for (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate is CC(=O)OC1CCC2C3CC4OCC5(CCC6CC645)C3CCC12C.
What is the InChIKey of (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate?
The InChIKey is WJBVWXREEWOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)24-17-4-3-15-14-9-18-21-10-13(21)5-8-20(21,11-23-18)16(14)6-7-19(15,17)2/h13-18H,3-11H2,1-2H3.
What are the key properties of (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate?
(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate has a molecular weight of 330.47 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate is sourced from PubChem (CID 627019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).