4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid

C24H32O7 — CID 11854626

IUPAC4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)O)C(O)CCC2(C)C1C/C=C1\C=COC1=O
InChIInChI=1S/C24H32O7/c1-15-4-7-18-23(2,17(15)6-5-16-11-13-30-22(16)29)12-10-19(25)24(18,3)14-31-21(28)9-8-20(26)27/h5,11,13,17-19,25H,1,4,6-10,12,14H2,2-3H3,(H,26,27)/b16-5+
InChIKeyIRPQVWMDMBITLK-FZSIALSZSA-N
MW432.51 g/mol
LogP3.53
Rot. Bonds7

About 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid

4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 11854626) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID11854626
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)O)C(O)CCC2(C)C1C/C=C1\C=COC1=O
InChIInChI=1S/C24H32O7/c1-15-4-7-18-23(2,17(15)6-5-16-11-13-30-22(16)29)12-10-19(25)24(18,3)14-31-21(28)9-8-20(26)27/h5,11,13,17-19,25H,1,4,6-10,12,14H2,2-3H3,(H,26,27)/b16-5+
InChIKeyIRPQVWMDMBITLK-FZSIALSZSA-N
XLogP3.53
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid 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 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid (CID 11854626) is 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid is C=C1CCC2C(C)(COC(=O)CCC(=O)O)C(O)CCC2(C)C1C/C=C1\C=COC1=O.
What is the InChIKey of 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is IRPQVWMDMBITLK-FZSIALSZSA-N. The full InChI is InChI=1S/C24H32O7/c1-15-4-7-18-23(2,17(15)6-5-16-11-13-30-22(16)29)12-10-19(25)24(18,3)14-31-21(28)9-8-20(26)27/h5,11,13,17-19,25H,1,4,6-10,12,14H2,2-3H3,(H,26,27)/b16-5+.
What are the key properties of 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 432.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11854626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).