methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate

C14H20O5 — CID 135018994

IUPACmethyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]1(C)C(=O)CCCC12OCCO2
InChIInChI=1S/C14H20O5/c1-13(7-4-6-12(16)17-2)11(15)5-3-8-14(13)18-9-10-19-14/h4,6H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyGUAIAMGDGLSQTK-BPJJOFIESA-N
MW268.31 g/mol
LogP1.61
Rot. Bonds3

About methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate

methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate (PubChem CID 135018994) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
PubChem CID135018994
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@]1(C)C(=O)CCCC12OCCO2
InChIInChI=1S/C14H20O5/c1-13(7-4-6-12(16)17-2)11(15)5-3-8-14(13)18-9-10-19-14/h4,6H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyGUAIAMGDGLSQTK-BPJJOFIESA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate
CID 134834195
methyl (E)-4-oxo-4-(1,2,2-trimethyl-5-oxocyclopentyl)but-2-enoate
CID 5370424
methyl (E)-4-(1-formylcyclohexyl)but-2-enoate
CID 11241269
4,8,8-trimethyl-4-prop-2-enyl-6,10-dioxaspiro[4.5]decan-3-one
CID 11053710
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 11131090
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
CID 10989690
methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate
CID 10083935
CID 160615105
CID 160615105
methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate
CID 100983904
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate (CID 135018994) is methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate is COC(=O)/C=C/C[C@@]1(C)C(=O)CCCC12OCCO2.
What is the InChIKey of methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate?
The InChIKey is GUAIAMGDGLSQTK-BPJJOFIESA-N. The full InChI is InChI=1S/C14H20O5/c1-13(7-4-6-12(16)17-2)11(15)5-3-8-14(13)18-9-10-19-14/h4,6H,3,5,7-10H2,1-2H3/b6-4+/t13-/m0/s1.
What are the key properties of methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate?
methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate is sourced from PubChem (CID 135018994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).