(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one

C15H15Br2ClO2 — CID 46848955

IUPAC(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Cl)cc(Br)c2O[C@@H](C2CCCCC2)[C@H]1Br
InChIInChI=1S/C15H15Br2ClO2/c16-11-7-9(18)6-10-13(19)12(17)14(20-15(10)11)8-4-2-1-3-5-8/h6-8,12,14H,1-5H2/t12-,14-/m0/s1
InChIKeyCEBSVVCOURAJOP-JSGCOSHPSA-N
MW422.54 g/mol
LogP5.39
Rot. Bonds1

About (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one

(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one (PubChem CID 46848955) has the molecular formula C15H15Br2ClO2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one
PubChem CID46848955
Molecular FormulaC15H15Br2ClO2
Molecular Weight422.54 g/mol
Exact Mass419.91
IUPAC Name(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Cl)cc(Br)c2O[C@@H](C2CCCCC2)[C@H]1Br
InChIInChI=1S/C15H15Br2ClO2/c16-11-7-9(18)6-10-13(19)12(17)14(20-15(10)11)8-4-2-1-3-5-8/h6-8,12,14H,1-5H2/t12-,14-/m0/s1
InChIKeyCEBSVVCOURAJOP-JSGCOSHPSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one (CID 46848955) is (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one is O=C1c2cc(Cl)cc(Br)c2O[C@@H](C2CCCCC2)[C@H]1Br.
What is the InChIKey of (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one?
The InChIKey is CEBSVVCOURAJOP-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H15Br2ClO2/c16-11-7-9(18)6-10-13(19)12(17)14(20-15(10)11)8-4-2-1-3-5-8/h6-8,12,14H,1-5H2/t12-,14-/m0/s1.
What are the key properties of (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one?
(2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one has a molecular weight of 422.54 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,8-dibromo-6-chloro-2-cyclohexyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46848955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).