diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate

C23H28O5 — CID 11349630

IUPACdiethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)[C@@]12CCCCC2=O
InChIInChI=1S/C23H28O5/c1-4-27-20(25)23(21(26)28-5-2)15-16(3)22(14-10-9-13-18(22)24)19(23)17-11-7-6-8-12-17/h6-8,11-12,19H,3-5,9-10,13-15H2,1-2H3/t19-,22-/m0/s1
InChIKeyXQDXFVAKXZMZIP-UGKGYDQZSA-N
MW384.47 g/mol
LogP3.97
Rot. Bonds5

About diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate

diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate (PubChem CID 11349630) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
PubChem CID11349630
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namediethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)[C@@]12CCCCC2=O
InChIInChI=1S/C23H28O5/c1-4-27-20(25)23(21(26)28-5-2)15-16(3)22(14-10-9-13-18(22)24)19(23)17-11-7-6-8-12-17/h6-8,11-12,19H,3-5,9-10,13-15H2,1-2H3/t19-,22-/m0/s1
InChIKeyXQDXFVAKXZMZIP-UGKGYDQZSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.97
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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Related Compounds

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CID 72672577
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
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ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
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ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate?
The IUPAC name of diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate (CID 11349630) is diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate?
The canonical SMILES for diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)[C@@]12CCCCC2=O.
What is the InChIKey of diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate?
The InChIKey is XQDXFVAKXZMZIP-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-27-20(25)23(21(26)28-5-2)15-16(3)22(14-10-9-13-18(22)24)19(23)17-11-7-6-8-12-17/h6-8,11-12,19H,3-5,9-10,13-15H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate?
diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate has a molecular weight of 384.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate is sourced from PubChem (CID 11349630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).