3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C24H34O9S — CID 129106061

IUPAC3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C24H34O9S/c25-18(6-5-15-10-13-3-1-4-14(9-13)11-15)32-21-16-12-17-20(24(27)33-22(17)21)19(16)23(26)31-7-2-8-34(28,29)30/h13-17,19-22H,1-12H2,(H,28,29,30)
InChIKeyBNXIQYGIVIILAO-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.52
Rot. Bonds9

About 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 129106061) has the molecular formula C24H34O9S and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID129106061
Molecular FormulaC24H34O9S
Molecular Weight498.59 g/mol
Exact Mass498.19
IUPAC Name3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C24H34O9S/c25-18(6-5-15-10-13-3-1-4-14(9-13)11-15)32-21-16-12-17-20(24(27)33-22(17)21)19(16)23(26)31-7-2-8-34(28,29)30/h13-17,19-22H,1-12H2,(H,28,29,30)
InChIKeyBNXIQYGIVIILAO-UHFFFAOYSA-N
XLogP2.52
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 129106061) is 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C(CCC1CC2CCCC(C2)C1)OC1C2CC3C1OC(=O)C3C2C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is BNXIQYGIVIILAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O9S/c25-18(6-5-15-10-13-3-1-4-14(9-13)11-15)32-21-16-12-17-20(24(27)33-22(17)21)19(16)23(26)31-7-2-8-34(28,29)30/h13-17,19-22H,1-12H2,(H,28,29,30).
What are the key properties of 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 498.59 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129106061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).