(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C20H16Cl4O3 — CID 155602829

IUPAC(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@@H]2OC[C@H](CC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C20H16Cl4O3/c21-13-3-1-11(16(23)5-13)7-20(8-12-2-4-14(22)6-17(12)24)9-15-10-26-19(27-15)18(20)25/h1-6,15,19H,7-10H2/t15-,19+/m0/s1
InChIKeyHTHZSXDCEUBMLA-HNAYVOBHSA-N
MW446.16 g/mol
LogP5.79
Rot. Bonds4

About (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 155602829) has the molecular formula C20H16Cl4O3 and a molecular weight of 446.16 g/mol. Its IUPAC name is (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID155602829
Molecular FormulaC20H16Cl4O3
Molecular Weight446.16 g/mol
Exact Mass443.99
IUPAC Name(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@@H]2OC[C@H](CC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C20H16Cl4O3/c21-13-3-1-11(16(23)5-13)7-20(8-12-2-4-14(22)6-17(12)24)9-15-10-26-19(27-15)18(20)25/h1-6,15,19H,7-10H2/t15-,19+/m0/s1
InChIKeyHTHZSXDCEUBMLA-HNAYVOBHSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.16
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 155602829) is (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1[C@@H]2OC[C@H](CC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl)O2.
What is the InChIKey of (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is HTHZSXDCEUBMLA-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H16Cl4O3/c21-13-3-1-11(16(23)5-13)7-20(8-12-2-4-14(22)6-17(12)24)9-15-10-26-19(27-15)18(20)25/h1-6,15,19H,7-10H2/t15-,19+/m0/s1.
What are the key properties of (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 446.16 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 155602829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).