dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate

C16H18O6 — CID 72736137

IUPACdimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate
SMILESCCOC(=O)/C=C1/C2C3C[C@@H]4[C@H]1[C@]4(C(=O)OC)[C@]32C(=O)OC
InChIInChI=1S/C16H18O6/c1-4-22-10(17)5-7-11-8-6-9-12(7)16(9,14(19)21-3)15(8,11)13(18)20-2/h5,8-9,11-12H,4,6H2,1-3H3/b7-5-/t8?,9-,11?,12+,15-,16-/m1/s1
InChIKeyKXYONULIRKHUNR-FKWUKYCISA-N
MW306.31 g/mol
LogP0.70
Rot. Bonds4

About dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate

dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate (PubChem CID 72736137) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate
PubChem CID72736137
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namedimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate
SMILESCCOC(=O)/C=C1/C2C3C[C@@H]4[C@H]1[C@]4(C(=O)OC)[C@]32C(=O)OC
InChIInChI=1S/C16H18O6/c1-4-22-10(17)5-7-11-8-6-9-12(7)16(9,14(19)21-3)15(8,11)13(18)20-2/h5,8-9,11-12H,4,6H2,1-3H3/b7-5-/t8?,9-,11?,12+,15-,16-/m1/s1
InChIKeyKXYONULIRKHUNR-FKWUKYCISA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate (CID 72736137) is dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate is CCOC(=O)/C=C1/C2C3C[C@@H]4[C@H]1[C@]4(C(=O)OC)[C@]32C(=O)OC.
What is the InChIKey of dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate?
The InChIKey is KXYONULIRKHUNR-FKWUKYCISA-N. The full InChI is InChI=1S/C16H18O6/c1-4-22-10(17)5-7-11-8-6-9-12(7)16(9,14(19)21-3)15(8,11)13(18)20-2/h5,8-9,11-12H,4,6H2,1-3H3/b7-5-/t8?,9-,11?,12+,15-,16-/m1/s1.
What are the key properties of dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate?
dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,5S,6R)-3-(2-ethoxy-2-oxoethylidene)tetracyclo[3.3.0.02,8.04,6]octane-1,5-dicarboxylate is sourced from PubChem (CID 72736137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).