4-oxo-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]methylamino]butanoic acid

C16H25NO8 — CID 45037071

IUPAC4-oxo-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]methylamino]butanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)CCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H25NO8/c1-15(2)22-11-8(7-17-9(18)5-6-10(19)20)21-14-13(12(11)23-15)24-16(3,4)25-14/h8,11-14H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t8-,11+,12+,13-,14-/m1/s1
InChIKeyVETXOUBOXVHVHN-AEOCFKNESA-N
MW359.38 g/mol
LogP0.36
Rot. Bonds5

About 4-oxo-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]methylamino]butanoic acid

4-oxo-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]methylamino]butanoic acid (PubChem CID 45037071) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-oxo-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]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-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]methylamino]butanoic acid
PubChem CID45037071
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name4-oxo-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]methylamino]butanoic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)CCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H25NO8/c1-15(2)22-11-8(7-17-9(18)5-6-10(19)20)21-14-13(12(11)23-15)24-16(3,4)25-14/h8,11-14H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t8-,11+,12+,13-,14-/m1/s1
InChIKeyVETXOUBOXVHVHN-AEOCFKNESA-N
XLogP0.36
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-oxo-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]methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779
4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
CID 11025458
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
CID 56837320
N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
CID 163148538
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046

Frequently Asked Questions

What is the IUPAC name of 4-oxo-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]methylamino]butanoic acid?
The IUPAC name of 4-oxo-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]methylamino]butanoic acid (CID 45037071) is 4-oxo-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]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-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]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-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]methylamino]butanoic acid is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)CCC(=O)O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 4-oxo-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]methylamino]butanoic acid?
The InChIKey is VETXOUBOXVHVHN-AEOCFKNESA-N. The full InChI is InChI=1S/C16H25NO8/c1-15(2)22-11-8(7-17-9(18)5-6-10(19)20)21-14-13(12(11)23-15)24-16(3,4)25-14/h8,11-14H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t8-,11+,12+,13-,14-/m1/s1.
What are the key properties of 4-oxo-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]methylamino]butanoic acid?
4-oxo-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]methylamino]butanoic acid has a molecular weight of 359.38 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-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]methylamino]butanoic acid is sourced from PubChem (CID 45037071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).