ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate

C12H16O3 — CID 102214405

IUPACethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate
SMILESCCOC(=O)C1C[C@@]12C=CC(OC)=CC2
InChIInChI=1S/C12H16O3/c1-3-15-11(13)10-8-12(10)6-4-9(14-2)5-7-12/h4-6,10H,3,7-8H2,1-2H3/t10?,12-/m0/s1
InChIKeySIOYTMKETMHDKJ-KFJBMODSSA-N
MW208.26 g/mol
LogP2.05
Rot. Bonds3

About ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate

ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate (PubChem CID 102214405) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate
PubChem CID102214405
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate
SMILESCCOC(=O)C1C[C@@]12C=CC(OC)=CC2
InChIInChI=1S/C12H16O3/c1-3-15-11(13)10-8-12(10)6-4-9(14-2)5-7-12/h4-6,10H,3,7-8H2,1-2H3/t10?,12-/m0/s1
InChIKeySIOYTMKETMHDKJ-KFJBMODSSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate?
The IUPAC name of ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate (CID 102214405) is ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate.
What is the SMILES notation for ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate?
The canonical SMILES for ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate is CCOC(=O)C1C[C@@]12C=CC(OC)=CC2.
What is the InChIKey of ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate?
The InChIKey is SIOYTMKETMHDKJ-KFJBMODSSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-11(13)10-8-12(10)6-4-9(14-2)5-7-12/h4-6,10H,3,7-8H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate?
ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-methoxyspiro[2.5]octa-5,7-diene-2-carboxylate is sourced from PubChem (CID 102214405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).