dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C17H20O5 — CID 102052603

IUPACdimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC/C=C/[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C17H20O5/c1-4-5-12-10-17(14(19)21-2,15(20)22-3)11-16(12)8-6-13(18)7-9-16/h4-9,12H,10-11H2,1-3H3/b5-4+/t12-/m0/s1
InChIKeyMNWDBLGBHBGXAW-ITKZLYELSA-N
MW304.34 g/mol
LogP1.99
Rot. Bonds3

About dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 102052603) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID102052603
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namedimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC/C=C/[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C17H20O5/c1-4-5-12-10-17(14(19)21-2,15(20)22-3)11-16(12)8-6-13(18)7-9-16/h4-9,12H,10-11H2,1-3H3/b5-4+/t12-/m0/s1
InChIKeyMNWDBLGBHBGXAW-ITKZLYELSA-N
XLogP1.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 102052603) is dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C/C=C/[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2.
What is the InChIKey of dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is MNWDBLGBHBGXAW-ITKZLYELSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-5-12-10-17(14(19)21-2,15(20)22-3)11-16(12)8-6-13(18)7-9-16/h4-9,12H,10-11H2,1-3H3/b5-4+/t12-/m0/s1.
What are the key properties of dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 304.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 102052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).