[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate

C15H23Br2NO4 — CID 66921872

IUPAC[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@H](Br)[C@@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23Br2NO4/c1-5-10(6-2)22-12-7-11(16)13(17)15(21-9(4)20)14(12)18-8(3)19/h7,10,12-15H,5-6H2,1-4H3,(H,18,19)/t12-,13+,14+,15-/m1/s1
InChIKeyNKVYIPWRIRXGEP-CBBWQLFWSA-N
MW441.16 g/mol
LogP3.05
Rot. Bonds6

About [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate

[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate (PubChem CID 66921872) has the molecular formula C15H23Br2NO4 and a molecular weight of 441.16 g/mol. Its IUPAC name is [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate
PubChem CID66921872
Molecular FormulaC15H23Br2NO4
Molecular Weight441.16 g/mol
Exact Mass439.00
IUPAC Name[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@H](Br)[C@@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C15H23Br2NO4/c1-5-10(6-2)22-12-7-11(16)13(17)15(21-9(4)20)14(12)18-8(3)19/h7,10,12-15H,5-6H2,1-4H3,(H,18,19)/t12-,13+,14+,15-/m1/s1
InChIKeyNKVYIPWRIRXGEP-CBBWQLFWSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate (CID 66921872) is [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate is CCC(CC)O[C@@H]1C=C(Br)[C@H](Br)[C@@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate?
The InChIKey is NKVYIPWRIRXGEP-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H23Br2NO4/c1-5-10(6-2)22-12-7-11(16)13(17)15(21-9(4)20)14(12)18-8(3)19/h7,10,12-15H,5-6H2,1-4H3,(H,18,19)/t12-,13+,14+,15-/m1/s1.
What are the key properties of [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate?
[(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate has a molecular weight of 441.16 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S)-6-acetamido-2,3-dibromo-5-pentan-3-yloxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 66921872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).