dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C21H22Cl2O8 — CID 138977731

IUPACdimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C(Cl)=CC(=C(C(=O)OC)C(=O)OC)C=C2Cl
InChIInChI=1S/C21H22Cl2O8/c1-6-12-9-20(18(26)30-4,19(27)31-5)10-21(12)13(22)7-11(8-14(21)23)15(16(24)28-2)17(25)29-3/h6-8,12H,1,9-10H2,2-5H3/t12-/m0/s1
InChIKeyUSEJTLNUXXXZSL-LBPRGKRZSA-N
MW473.31 g/mol
LogP2.80
Rot. Bonds5

About dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 138977731) has the molecular formula C21H22Cl2O8 and a molecular weight of 473.31 g/mol. Its IUPAC name is dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID138977731
Molecular FormulaC21H22Cl2O8
Molecular Weight473.31 g/mol
Exact Mass472.07
IUPAC Namedimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C(Cl)=CC(=C(C(=O)OC)C(=O)OC)C=C2Cl
InChIInChI=1S/C21H22Cl2O8/c1-6-12-9-20(18(26)30-4,19(27)31-5)10-21(12)13(22)7-11(8-14(21)23)15(16(24)28-2)17(25)29-3/h6-8,12H,1,9-10H2,2-5H3/t12-/m0/s1
InChIKeyUSEJTLNUXXXZSL-LBPRGKRZSA-N
XLogP2.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 138977731) is dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C(Cl)=CC(=C(C(=O)OC)C(=O)OC)C=C2Cl.
What is the InChIKey of dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is USEJTLNUXXXZSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22Cl2O8/c1-6-12-9-20(18(26)30-4,19(27)31-5)10-21(12)13(22)7-11(8-14(21)23)15(16(24)28-2)17(25)29-3/h6-8,12H,1,9-10H2,2-5H3/t12-/m0/s1.
What are the key properties of dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 473.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 138977731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).