dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate

C20H14Cl2O4 — CID 139063258

IUPACdimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2c3cccc(Cl)c3[C@@H]1c1cccc(Cl)c12
InChIInChI=1S/C20H14Cl2O4/c1-25-19(23)17-15-9-5-3-8-12(22)14(9)16(18(17)20(24)26-2)10-6-4-7-11(21)13(10)15/h3-8,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyOEOYVBGORSNSLN-HOTGVXAUSA-N
MW389.23 g/mol
LogP4.23
Rot. Bonds2

About dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate

dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate (PubChem CID 139063258) has the molecular formula C20H14Cl2O4 and a molecular weight of 389.23 g/mol. Its IUPAC name is dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
PubChem CID139063258
Molecular FormulaC20H14Cl2O4
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Namedimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2c3cccc(Cl)c3[C@@H]1c1cccc(Cl)c12
InChIInChI=1S/C20H14Cl2O4/c1-25-19(23)17-15-9-5-3-8-12(22)14(9)16(18(17)20(24)26-2)10-6-4-7-11(21)13(10)15/h3-8,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyOEOYVBGORSNSLN-HOTGVXAUSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate?
The IUPAC name of dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate (CID 139063258) is dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate?
The canonical SMILES for dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2c3cccc(Cl)c3[C@@H]1c1cccc(Cl)c12.
What is the InChIKey of dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate?
The InChIKey is OEOYVBGORSNSLN-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H14Cl2O4/c1-25-19(23)17-15-9-5-3-8-12(22)14(9)16(18(17)20(24)26-2)10-6-4-7-11(21)13(10)15/h3-8,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate?
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate has a molecular weight of 389.23 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate is sourced from PubChem (CID 139063258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).