1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone

C22H31NO7 — CID 101357476

IUPAC1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H31NO7/c1-9-13(11(3)24)15(14(12(4)25)10(2)23-9)16-17-18(28-21(5,6)27-17)19-20(26-16)30-22(7,8)29-19/h15-20,23H,1-8H3/t16?,17-,18-,19+,20+/m0/s1
InChIKeyYCHDLXQRGOGLBJ-SPACUTFJSA-N
MW421.49 g/mol
LogP2.33
Rot. Bonds3

About 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone

1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 101357476) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone
PubChem CID101357476
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H31NO7/c1-9-13(11(3)24)15(14(12(4)25)10(2)23-9)16-17-18(28-21(5,6)27-17)19-20(26-16)30-22(7,8)29-19/h15-20,23H,1-8H3/t16?,17-,18-,19+,20+/m0/s1
InChIKeyYCHDLXQRGOGLBJ-SPACUTFJSA-N
XLogP2.33
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone with MolForge

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Related Compounds

(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
CID 23235836
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
[acetyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]amino] acetate
CID 134920366
(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
S-[[(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 101383773
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone (CID 101357476) is 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone?
The InChIKey is YCHDLXQRGOGLBJ-SPACUTFJSA-N. The full InChI is InChI=1S/C22H31NO7/c1-9-13(11(3)24)15(14(12(4)25)10(2)23-9)16-17-18(28-21(5,6)27-17)19-20(26-16)30-22(7,8)29-19/h15-20,23H,1-8H3/t16?,17-,18-,19+,20+/m0/s1.
What are the key properties of 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone?
1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 421.49 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-2,6-dimethyl-4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 101357476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).