1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one

C20H34N2O6 — CID 71037487

IUPAC1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@@]2(O)O[C@H]3CN(C(=O)C(C)(C)C)CC[C@@]3(O)O[C@H]2C1
InChIInChI=1S/C20H34N2O6/c1-17(2,3)15(23)21-9-7-19(25)13(11-21)27-20(26)8-10-22(12-14(20)28-19)16(24)18(4,5)6/h13-14,25-26H,7-12H2,1-6H3/t13-,14-,19+,20+/m0/s1
InChIKeyYURPUJNTHZHPQJ-AFHBHXEDSA-N
MW398.50 g/mol
LogP0.70
Rot. Bonds

About 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one

1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 71037487) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one
PubChem CID71037487
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@@]2(O)O[C@H]3CN(C(=O)C(C)(C)C)CC[C@@]3(O)O[C@H]2C1
InChIInChI=1S/C20H34N2O6/c1-17(2,3)15(23)21-9-7-19(25)13(11-21)27-20(26)8-10-22(12-14(20)28-19)16(24)18(4,5)6/h13-14,25-26H,7-12H2,1-6H3/t13-,14-,19+,20+/m0/s1
InChIKeyYURPUJNTHZHPQJ-AFHBHXEDSA-N
XLogP0.70
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one (CID 71037487) is 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC[C@@]2(O)O[C@H]3CN(C(=O)C(C)(C)C)CC[C@@]3(O)O[C@H]2C1.
What is the InChIKey of 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YURPUJNTHZHPQJ-AFHBHXEDSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-17(2,3)15(23)21-9-7-19(25)13(11-21)27-20(26)8-10-22(12-14(20)28-19)16(24)18(4,5)6/h13-14,25-26H,7-12H2,1-6H3/t13-,14-,19+,20+/m0/s1.
What are the key properties of 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one?
1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 398.50 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71037487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).