3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C36H34O8 — CID 166072276

IUPAC3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1cccc2c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c3ccccc3c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c12
InChIInChI=1S/C36H34O8/c1-4-18-8-7-11-23-26(18)32(44-36(42)28-20-13-17(3)25(15-20)30(28)34(39)40)22-10-6-5-9-21(22)31(23)43-35(41)27-19-12-16(2)24(14-19)29(27)33(37)38/h5-13,19-20,24-25,27-30H,4,14-15H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyVRFUWWMSQSNNHH-UHFFFAOYSA-N
MW594.66 g/mol
LogP6.19
Rot. Bonds7

About 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 166072276) has the molecular formula C36H34O8 and a molecular weight of 594.66 g/mol. Its IUPAC name is 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID166072276
Molecular FormulaC36H34O8
Molecular Weight594.66 g/mol
Exact Mass594.23
IUPAC Name3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1cccc2c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c3ccccc3c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c12
InChIInChI=1S/C36H34O8/c1-4-18-8-7-11-23-26(18)32(44-36(42)28-20-13-17(3)25(15-20)30(28)34(39)40)22-10-6-5-9-21(22)31(23)43-35(41)27-19-12-16(2)24(14-19)29(27)33(37)38/h5-13,19-20,24-25,27-30H,4,14-15H2,1-3H3,(H,37,38)(H,39,40)
InChIKeyVRFUWWMSQSNNHH-UHFFFAOYSA-N
XLogP6.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 166072276) is 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1cccc2c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c3ccccc3c(OC(=O)C3C4C=C(C)C(C4)C3C(=O)O)c12.
What is the InChIKey of 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VRFUWWMSQSNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O8/c1-4-18-8-7-11-23-26(18)32(44-36(42)28-20-13-17(3)25(15-20)30(28)34(39)40)22-10-6-5-9-21(22)31(23)43-35(41)27-19-12-16(2)24(14-19)29(27)33(37)38/h5-13,19-20,24-25,27-30H,4,14-15H2,1-3H3,(H,37,38)(H,39,40).
What are the key properties of 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 594.66 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 166072276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).