(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C17H12Cl2O4 — CID 13190790

IUPAC(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](c3ccc(Cl)cc3Cl)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C17H12Cl2O4/c1-21-17-12-5-3-2-4-10(12)14(20)16(23-17)15(22-17)11-7-6-9(18)8-13(11)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1
InChIKeyOKEIFZNSGFEIKA-IKGGRYGDSA-N
MW351.19 g/mol
LogP4.10
Rot. Bonds2

About (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 13190790) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID13190790
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](c3ccc(Cl)cc3Cl)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C17H12Cl2O4/c1-21-17-12-5-3-2-4-10(12)14(20)16(23-17)15(22-17)11-7-6-9(18)8-13(11)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1
InChIKeyOKEIFZNSGFEIKA-IKGGRYGDSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 13190790) is (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@H](c3ccc(Cl)cc3Cl)[C@@H](O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is OKEIFZNSGFEIKA-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c1-21-17-12-5-3-2-4-10(12)14(20)16(23-17)15(22-17)11-7-6-9(18)8-13(11)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 351.19 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-10-(2,4-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 13190790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).