(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one

C15H21Br2ClO — CID 139587344

IUPAC(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one
SMILESC[C@H]1C=C(Br)C(C)(C)[C@]2(CCC(C)(Cl)C(Br)C2)C1=O
InChIInChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11?,14?,15-/m0/s1
InChIKeyHMWLZIQJSYGFHO-MIEXDMTOSA-N
MW412.59 g/mol
LogP5.44
Rot. Bonds

About (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one

(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one (PubChem CID 139587344) has the molecular formula C15H21Br2ClO and a molecular weight of 412.59 g/mol. Its IUPAC name is (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one.

Molecular Properties

Compound Name(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one
PubChem CID139587344
Molecular FormulaC15H21Br2ClO
Molecular Weight412.59 g/mol
Exact Mass409.96
IUPAC Name(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one
SMILESC[C@H]1C=C(Br)C(C)(C)[C@]2(CCC(C)(Cl)C(Br)C2)C1=O
InChIInChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11?,14?,15-/m0/s1
InChIKeyHMWLZIQJSYGFHO-MIEXDMTOSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one?
The IUPAC name of (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one (CID 139587344) is (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one.
What is the SMILES notation for (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one?
The canonical SMILES for (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one is C[C@H]1C=C(Br)C(C)(C)[C@]2(CCC(C)(Cl)C(Br)C2)C1=O.
What is the InChIKey of (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one?
The InChIKey is HMWLZIQJSYGFHO-MIEXDMTOSA-N. The full InChI is InChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3/t9-,11?,14?,15-/m0/s1.
What are the key properties of (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one?
(2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one has a molecular weight of 412.59 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one is sourced from PubChem (CID 139587344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).