3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid

C26H31NO7S — CID 91425084

IUPAC3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid
SMILESC=C[C@@H](OCc1ccc(OC)cc1)C(C)(C)Cc1ccc2c(c1)C(=O)N(CCCS(=O)(=O)O)C2=O
InChIInChI=1S/C26H31NO7S/c1-5-23(34-17-18-7-10-20(33-4)11-8-18)26(2,3)16-19-9-12-21-22(15-19)25(29)27(24(21)28)13-6-14-35(30,31)32/h5,7-12,15,23H,1,6,13-14,16-17H2,2-4H3,(H,30,31,32)/t23-/m1/s1
InChIKeyWFBQBBNKZGFYPJ-HSZRJFAPSA-N
MW501.60 g/mol
LogP3.91
Rot. Bonds12

About 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid

3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid (PubChem CID 91425084) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid
PubChem CID91425084
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Name3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid
SMILESC=C[C@@H](OCc1ccc(OC)cc1)C(C)(C)Cc1ccc2c(c1)C(=O)N(CCCS(=O)(=O)O)C2=O
InChIInChI=1S/C26H31NO7S/c1-5-23(34-17-18-7-10-20(33-4)11-8-18)26(2,3)16-19-9-12-21-22(15-19)25(29)27(24(21)28)13-6-14-35(30,31)32/h5,7-12,15,23H,1,6,13-14,16-17H2,2-4H3,(H,30,31,32)/t23-/m1/s1
InChIKeyWFBQBBNKZGFYPJ-HSZRJFAPSA-N
XLogP3.91
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid (CID 91425084) is 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid is C=C[C@@H](OCc1ccc(OC)cc1)C(C)(C)Cc1ccc2c(c1)C(=O)N(CCCS(=O)(=O)O)C2=O.
What is the InChIKey of 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid?
The InChIKey is WFBQBBNKZGFYPJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-5-23(34-17-18-7-10-20(33-4)11-8-18)26(2,3)16-19-9-12-21-22(15-19)25(29)27(24(21)28)13-6-14-35(30,31)32/h5,7-12,15,23H,1,6,13-14,16-17H2,2-4H3,(H,30,31,32)/t23-/m1/s1.
What are the key properties of 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid?
3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid has a molecular weight of 501.60 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91425084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).