ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate

C32H46O5 — CID 163041573

IUPACethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
SMILESC=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)CC2(O)C=C(C)C(=O)O2)C1(C)CCC(=O)OCC
InChIInChI=1S/C32H46O5/c1-9-36-27(33)14-15-29(7)24(20(2)3)10-11-26-25(29)13-17-32(26)22(5)12-16-30(32,8)23(6)19-31(35)18-21(4)28(34)37-31/h11-12,18,23-25,35H,2,9-10,13-17,19H2,1,3-8H3
InChIKeyGWTOQEBQDIMEKO-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.83
Rot. Bonds8

About ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate

ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate (PubChem CID 163041573) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
PubChem CID163041573
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Nameethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
SMILESC=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)CC2(O)C=C(C)C(=O)O2)C1(C)CCC(=O)OCC
InChIInChI=1S/C32H46O5/c1-9-36-27(33)14-15-29(7)24(20(2)3)10-11-26-25(29)13-17-32(26)22(5)12-16-30(32,8)23(6)19-31(35)18-21(4)28(34)37-31/h11-12,18,23-25,35H,2,9-10,13-17,19H2,1,3-8H3
InChIKeyGWTOQEBQDIMEKO-UHFFFAOYSA-N
XLogP6.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]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 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The IUPAC name of ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate (CID 163041573) is ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The canonical SMILES for ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate is C=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)CC2(O)C=C(C)C(=O)O2)C1(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The InChIKey is GWTOQEBQDIMEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O5/c1-9-36-27(33)14-15-29(7)24(20(2)3)10-11-26-25(29)13-17-32(26)22(5)12-16-30(32,8)23(6)19-31(35)18-21(4)28(34)37-31/h11-12,18,23-25,35H,2,9-10,13-17,19H2,1,3-8H3.
What are the key properties of ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate has a molecular weight of 510.72 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate is sourced from PubChem (CID 163041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).