[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate

C15H20BrNO4 — CID 139377396

IUPAC[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C[C@]23C[C@H]1OC2CC[C@H](CCC#N)O3
InChIInChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)5-4-10(21-15)3-2-6-17/h10-14H,2-5,7-8H2,1H3/t10-,11-,12+,13?,14+,15-/m0/s1
InChIKeyFROUDJYEKJDIKP-WRQLNJJISA-N
MW358.23 g/mol
LogP2.46
Rot. Bonds3

About [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate

[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate (PubChem CID 139377396) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
PubChem CID139377396
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C[C@]23C[C@H]1OC2CC[C@H](CCC#N)O3
InChIInChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)5-4-10(21-15)3-2-6-17/h10-14H,2-5,7-8H2,1H3/t10-,11-,12+,13?,14+,15-/m0/s1
InChIKeyFROUDJYEKJDIKP-WRQLNJJISA-N
XLogP2.46
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate with MolForge

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Related Compounds

[(8R,9S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 89180523
[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 140685395
3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile
CID 71164105
1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 139377391
[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
CID 89489140
3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 143786707
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 71108815
[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium
CID 163840194

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The IUPAC name of [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate (CID 139377396) is [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate.
What is the SMILES notation for [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The canonical SMILES for [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate is CC(=O)O[C@@H]1[C@@H](Br)C[C@]23C[C@H]1OC2CC[C@H](CCC#N)O3.
What is the InChIKey of [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The InChIKey is FROUDJYEKJDIKP-WRQLNJJISA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)5-4-10(21-15)3-2-6-17/h10-14H,2-5,7-8H2,1H3/t10-,11-,12+,13?,14+,15-/m0/s1.
What are the key properties of [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate has a molecular weight of 358.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate is sourced from PubChem (CID 139377396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).