ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

C25H30O5 — CID 87821108

IUPACethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(C1=CC2=CC=CCC2C=C1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C25H30O5/c1-4-27-24(26)18(3)19-11-13-25(14-12-19)28-16-23(29-30-25)17(2)21-10-9-20-7-5-6-8-22(20)15-21/h5-6,8-10,15,20,23H,2,4,7,11-14,16H2,1,3H3/b19-18-
InChIKeySFXKOOQPBXBSEX-HNENSFHCSA-N
MW410.51 g/mol
LogP5.04
Rot. Bonds4

About ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (PubChem CID 87821108) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
PubChem CID87821108
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Nameethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(C1=CC2=CC=CCC2C=C1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C25H30O5/c1-4-27-24(26)18(3)19-11-13-25(14-12-19)28-16-23(29-30-25)17(2)21-10-9-20-7-5-6-8-22(20)15-21/h5-6,8-10,15,20,23H,2,4,7,11-14,16H2,1,3H3/b19-18-
InChIKeySFXKOOQPBXBSEX-HNENSFHCSA-N
XLogP5.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate 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 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The IUPAC name of ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (CID 87821108) is ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The canonical SMILES for ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is C=C(C1=CC2=CC=CCC2C=C1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The InChIKey is SFXKOOQPBXBSEX-HNENSFHCSA-N. The full InChI is InChI=1S/C25H30O5/c1-4-27-24(26)18(3)19-11-13-25(14-12-19)28-16-23(29-30-25)17(2)21-10-9-20-7-5-6-8-22(20)15-21/h5-6,8-10,15,20,23H,2,4,7,11-14,16H2,1,3H3/b19-18-.
What are the key properties of ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate has a molecular weight of 410.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4a,5-dihydronaphthalen-2-yl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is sourced from PubChem (CID 87821108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).