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

C15H20BrNO4 — CID 140685395

IUPAC[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H](Br)[C@H]3OC(C)=O)O1
InChIInChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2/h10-14H,3-8H2,1H3/t10-,11+,12-,13+,14-,15?/m1/s1
InChIKeyAFSMRZALDRMBTO-WQFUOLRDSA-N
MW358.23 g/mol
LogP2.47
Rot. Bonds3

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

[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate (PubChem CID 140685395) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate.

Molecular Properties

Compound Name[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
PubChem CID140685395
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H](Br)[C@H]3OC(C)=O)O1
InChIInChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2/h10-14H,3-8H2,1H3/t10-,11+,12-,13+,14-,15?/m1/s1
InChIKeyAFSMRZALDRMBTO-WQFUOLRDSA-N
XLogP2.47
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 139377396
[(8R,9S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 89180523
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
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
CID 158822850
CID 158822850
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58077737
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
[(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-[(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
(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 145435269
methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 160684160

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The IUPAC name of [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate (CID 140685395) is [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate.
What is the SMILES notation for [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The canonical SMILES for [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate is [C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3CC2(C[C@H](Br)[C@H]3OC(C)=O)O1.
What is the InChIKey of [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
The InChIKey is AFSMRZALDRMBTO-WQFUOLRDSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2/h10-14H,3-8H2,1H3/t10-,11+,12-,13+,14-,15?/m1/s1.
What are the key properties of [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate?
[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate has a molecular weight of 358.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate is sourced from PubChem (CID 140685395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).