1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C23H28O13S — CID 67888133

IUPAC1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(OC(C)=O)C(C)Cc1cccs1
InChIInChI=1S/C23H28O13S/c1-10(14(34-12(3)24)11(2)9-13-5-4-8-37-13)6-7-21-15(25)16(26)23(36-21,20(31)32)22(33,19(29)30)17(35-21)18(27)28/h4-5,8,11,14-17,25-26,33H,1,6-7,9H2,2-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKBJDKIGDFRHTDG-UHFFFAOYSA-N
MW544.53 g/mol
LogP-0.23
Rot. Bonds11

About 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67888133) has the molecular formula C23H28O13S and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID67888133
Molecular FormulaC23H28O13S
Molecular Weight544.53 g/mol
Exact Mass544.13
IUPAC Name1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(OC(C)=O)C(C)Cc1cccs1
InChIInChI=1S/C23H28O13S/c1-10(14(34-12(3)24)11(2)9-13-5-4-8-37-13)6-7-21-15(25)16(26)23(36-21,20(31)32)22(33,19(29)30)17(35-21)18(27)28/h4-5,8,11,14-17,25-26,33H,1,6-7,9H2,2-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKBJDKIGDFRHTDG-UHFFFAOYSA-N
XLogP-0.23
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic 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 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67888133) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(OC(C)=O)C(C)Cc1cccs1.
What is the InChIKey of 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is KBJDKIGDFRHTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O13S/c1-10(14(34-12(3)24)11(2)9-13-5-4-8-37-13)6-7-21-15(25)16(26)23(36-21,20(31)32)22(33,19(29)30)17(35-21)18(27)28/h4-5,8,11,14-17,25-26,33H,1,6-7,9H2,2-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 544.53 g/mol, XLogP of -0.23, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyloxy-5-methyl-3-methylidene-6-thiophen-2-ylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67888133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).