ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate

C18H28O4 — CID 102124948

IUPACethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)C(=O)C(O)=C(CC)C12CCCCC2
InChIInChI=1S/C18H28O4/c1-5-13-14(19)15(20)18(12(3)4,16(21)22-6-2)17(13)10-8-7-9-11-17/h12,19H,5-11H2,1-4H3/t18-/m0/s1
InChIKeySZFBOIMCYFANJU-SFHVURJKSA-N
MW308.42 g/mol
LogP3.95
Rot. Bonds4

About ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate

ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate (PubChem CID 102124948) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate
PubChem CID102124948
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)C(=O)C(O)=C(CC)C12CCCCC2
InChIInChI=1S/C18H28O4/c1-5-13-14(19)15(20)18(12(3)4,16(21)22-6-2)17(13)10-8-7-9-11-17/h12,19H,5-11H2,1-4H3/t18-/m0/s1
InChIKeySZFBOIMCYFANJU-SFHVURJKSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate
CID 122375867
ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate
CID 134952756
ethyl (1S,5S)-1-ethyl-3-hydroxy-4-methyl-2-oxo-5-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 134966890
methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
CID 135055378
ethyl (1S,2R)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 101913157
ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate
CID 102124939
Ethyl 1,4-diethyl-3-hydroxy-2-oxocyclopent-3-ene-1-carboxylate
CID 20472086
2-(1-Carboethoxy-4-isobutyl-2-oxo-cyclohex-3-enyl)propionic acid
CID 21454182
3-[(4-Tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione
CID 69135189
(3E)-3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione
CID 87710430
2,2-dimethyl-4-[(3S)-2-methyl-2-[(1R,3R)-3-[(3R)-3-(3-oxo-2-propan-2-ylcyclopenten-1-yl)butyl]cyclohexyl]heptan-3-yl]oxy-4-oxobutanoic acid
CID 132206076
[3-Hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate
CID 137483437

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate?
The IUPAC name of ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate (CID 102124948) is ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate.
What is the SMILES notation for ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate?
The canonical SMILES for ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate is CCOC(=O)[C@]1(C(C)C)C(=O)C(O)=C(CC)C12CCCCC2.
What is the InChIKey of ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate?
The InChIKey is SZFBOIMCYFANJU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-13-14(19)15(20)18(12(3)4,16(21)22-6-2)17(13)10-8-7-9-11-17/h12,19H,5-11H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate?
ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-ethyl-2-hydroxy-3-oxo-4-propan-2-ylspiro[4.5]dec-1-ene-4-carboxylate is sourced from PubChem (CID 102124948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).