(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

C20H11Cl5O2 — CID 10027288

IUPAC(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESO=C1C(Cl)=C(Cl)C2(O[C@H](c3ccc(Cl)cc3)[C@H]2c2ccccc2)C(Cl)=C1Cl
InChIInChI=1S/C20H11Cl5O2/c21-12-8-6-11(7-9-12)17-13(10-4-2-1-3-5-10)20(27-17)18(24)14(22)16(26)15(23)19(20)25/h1-9,13,17H/t13-,17-/m1/s1
InChIKeyAUIYFROCGGLPQH-CXAGYDPISA-N
MW460.57 g/mol
LogP6.89
Rot. Bonds2

About (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (PubChem CID 10027288) has the molecular formula C20H11Cl5O2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.

Molecular Properties

Compound Name(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
PubChem CID10027288
Molecular FormulaC20H11Cl5O2
Molecular Weight460.57 g/mol
Exact Mass457.92
IUPAC Name(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESO=C1C(Cl)=C(Cl)C2(O[C@H](c3ccc(Cl)cc3)[C@H]2c2ccccc2)C(Cl)=C1Cl
InChIInChI=1S/C20H11Cl5O2/c21-12-8-6-11(7-9-12)17-13(10-4-2-1-3-5-10)20(27-17)18(24)14(22)16(26)15(23)19(20)25/h1-9,13,17H/t13-,17-/m1/s1
InChIKeyAUIYFROCGGLPQH-CXAGYDPISA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The IUPAC name of (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (CID 10027288) is (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.
What is the SMILES notation for (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The canonical SMILES for (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is O=C1C(Cl)=C(Cl)C2(O[C@H](c3ccc(Cl)cc3)[C@H]2c2ccccc2)C(Cl)=C1Cl.
What is the InChIKey of (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The InChIKey is AUIYFROCGGLPQH-CXAGYDPISA-N. The full InChI is InChI=1S/C20H11Cl5O2/c21-12-8-6-11(7-9-12)17-13(10-4-2-1-3-5-10)20(27-17)18(24)14(22)16(26)15(23)19(20)25/h1-9,13,17H/t13-,17-/m1/s1.
What are the key properties of (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
(2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one has a molecular weight of 460.57 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5,6,8,9-tetrachloro-2-(4-chlorophenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is sourced from PubChem (CID 10027288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).