ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

C17H26O2 — CID 127026799

IUPACethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]([C@@]12CCC(=C)C=C2)C(C)C
InChIInChI=1S/C17H26O2/c1-5-19-16(18)15-7-6-14(12(2)3)17(15)10-8-13(4)9-11-17/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyOMQSCFTXPUGLLU-ZMSDIMECSA-N
MW262.40 g/mol
LogP4.60
Rot. Bonds4

About ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (PubChem CID 127026799) has the molecular formula C17H26O2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
PubChem CID127026799
Molecular FormulaC17H26O2
Molecular Weight262.40 g/mol
Exact Mass262.19
IUPAC Nameethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]([C@@]12CCC(=C)C=C2)C(C)C
InChIInChI=1S/C17H26O2/c1-5-19-16(18)15-7-6-14(12(2)3)17(15)10-8-13(4)9-11-17/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyOMQSCFTXPUGLLU-ZMSDIMECSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity394

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate 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 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
(1S,4S,5S)-1-cyclohexyl-8-methylspiro[4.5]deca-7,9-diene-4-carboxylic acid
CID 155512106
dimethyl poricoate C
CID 51042624
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
CID 25227579
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
Dehydroherbadysinolide
CID 15884891
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (CID 127026799) is ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is CCOC(=O)[C@H]1CC[C@H]([C@@]12CCC(=C)C=C2)C(C)C.
What is the InChIKey of ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The InChIKey is OMQSCFTXPUGLLU-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-19-16(18)15-7-6-14(12(2)3)17(15)10-8-13(4)9-11-17/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t14-,15+,17+/m0/s1.
What are the key properties of ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is sourced from PubChem (CID 127026799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).