[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate

C20H33NO8 — CID 10716750

IUPAC[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate
SMILESCCN(CC)C(=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17(25-11(3)22)14-16-15(28-20(6,7)29-16)13-12(26-14)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyYYSVIMQLRAIMQZ-NWHWRWDZSA-N
MW415.48 g/mol
LogP1.23
Rot. Bonds5

About [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate

[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate (PubChem CID 10716750) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate
PubChem CID10716750
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate
SMILESCCN(CC)C(=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17(25-11(3)22)14-16-15(28-20(6,7)29-16)13-12(26-14)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyYYSVIMQLRAIMQZ-NWHWRWDZSA-N
XLogP1.23
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(pyrrolidine-1-carbonyl)oxan-4-yl] acetate
CID 127035866
(2S)-N,N-diethyl-2-hydroxy-2-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 10714394
[(4R,5R)-4-[(1S,2R)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 10504132
[(2R,4aR,6R,7R,7aR)-6-[(1R,2R)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 10527304
[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 10549768
[(2S,4S,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate
CID 10575328
(2R)-N,N-diethyl-2-hydroxy-2-[(1R,2S,6R,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 10595513
[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate
CID 10599451
[(2R,4R,5R)-4-[(1S,2S)-1,2-diacetyloxy-2-[(2R,3S)-3-(diethylcarbamoyl)oxiran-2-yl]ethyl]-2-methyl-1,3-dioxan-5-yl] acetate
CID 10646988
[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 10813225
[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
CID 75202786
(2R)-N,N-diethyl-2-hydroxy-2-[(1S,2R,6R,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 102094692

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate?
The IUPAC name of [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate (CID 10716750) is [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate?
The canonical SMILES for [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate is CCN(CC)C(=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate?
The InChIKey is YYSVIMQLRAIMQZ-NWHWRWDZSA-N. The full InChI is InChI=1S/C20H33NO8/c1-8-21(9-2)18(23)17(25-11(3)22)14-16-15(28-20(6,7)29-16)13-12(26-14)10-24-19(4,5)27-13/h12-17H,8-10H2,1-7H3/t12-,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate?
[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate has a molecular weight of 415.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate is sourced from PubChem (CID 10716750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).