(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one

C21H20Cl2O2 — CID 58573721

IUPAC(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H20Cl2O2/c1-3-11-21(2)13-18(15-5-4-6-17(23)12-15)19(25-20(21)24)14-7-9-16(22)10-8-14/h3-10,12,18-19H,1,11,13H2,2H3/t18-,19+,21+/m1/s1
InChIKeyXNUSQYHQXBBQMZ-DYXWJJEUSA-N
MW375.30 g/mol
LogP6.35
Rot. Bonds4

About (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one

(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one (PubChem CID 58573721) has the molecular formula C21H20Cl2O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
PubChem CID58573721
Molecular FormulaC21H20Cl2O2
Molecular Weight375.30 g/mol
Exact Mass374.08
IUPAC Name(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H20Cl2O2/c1-3-11-21(2)13-18(15-5-4-6-17(23)12-15)19(25-20(21)24)14-7-9-16(22)10-8-14/h3-10,12,18-19H,1,11,13H2,2H3/t18-,19+,21+/m1/s1
InChIKeyXNUSQYHQXBBQMZ-DYXWJJEUSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The IUPAC name of (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one (CID 58573721) is (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The canonical SMILES for (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
The InChIKey is XNUSQYHQXBBQMZ-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H20Cl2O2/c1-3-11-21(2)13-18(15-5-4-6-17(23)12-15)19(25-20(21)24)14-7-9-16(22)10-8-14/h3-10,12,18-19H,1,11,13H2,2H3/t18-,19+,21+/m1/s1.
What are the key properties of (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one?
(3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one has a molecular weight of 375.30 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 58573721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).