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

C21H14Cl4O2 — CID 10478391

IUPAC(2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESCc1ccc([C@H]2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H14Cl4O2/c1-11-7-9-13(10-8-11)18-14(12-5-3-2-4-6-12)21(27-18)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m1/s1
InChIKeyGZZANIBPRQNNFW-RDTXWAMCSA-N
MW440.15 g/mol
LogP6.55
Rot. Bonds2

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

(2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (PubChem CID 10478391) has the molecular formula C21H14Cl4O2 and a molecular weight of 440.15 g/mol. Its IUPAC name is (2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-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-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
PubChem CID10478391
Molecular FormulaC21H14Cl4O2
Molecular Weight440.15 g/mol
Exact Mass437.97
IUPAC Name(2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESCc1ccc([C@H]2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H14Cl4O2/c1-11-7-9-13(10-8-11)18-14(12-5-3-2-4-6-12)21(27-18)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m1/s1
InChIKeyGZZANIBPRQNNFW-RDTXWAMCSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.15
LogP ≤ 56.55
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-methylphenyl)-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-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (CID 10478391) is (2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is Cc1ccc([C@H]2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The InChIKey is GZZANIBPRQNNFW-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H14Cl4O2/c1-11-7-9-13(10-8-11)18-14(12-5-3-2-4-6-12)21(27-18)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m1/s1.
What are the key properties of (2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?
(2S,3R)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one has a molecular weight of 440.15 g/mol, XLogP of 6.55, 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-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is sourced from PubChem (CID 10478391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).