3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C23H28O10S — CID 126552754

IUPAC3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(C2)C(=O)[C@H](C5)C4)C(C(=O)OCCCS(=O)(=O)O)C13
InChIInChI=1S/C23H28O10S/c24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30/h10-16,18-19H,1-9H2,(H,28,29,30)/t10?,11-,12?,13?,14?,15?,16?,18?,19?,23?/m1/s1
InChIKeyPUOQEVNFIYPVMS-NVVSSOEQSA-N
MW496.53 g/mol
LogP0.92
Rot. Bonds7

About 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 126552754) has the molecular formula C23H28O10S and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID126552754
Molecular FormulaC23H28O10S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Name3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(C2)C(=O)[C@H](C5)C4)C(C(=O)OCCCS(=O)(=O)O)C13
InChIInChI=1S/C23H28O10S/c24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30/h10-16,18-19H,1-9H2,(H,28,29,30)/t10?,11-,12?,13?,14?,15?,16?,18?,19?,23?/m1/s1
InChIKeyPUOQEVNFIYPVMS-NVVSSOEQSA-N
XLogP0.92
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 126552754) is 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CC5CC(C2)C(=O)[C@H](C5)C4)C(C(=O)OCCCS(=O)(=O)O)C13.
What is the InChIKey of 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is PUOQEVNFIYPVMS-NVVSSOEQSA-N. The full InChI is InChI=1S/C23H28O10S/c24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30/h10-16,18-19H,1-9H2,(H,28,29,30)/t10?,11-,12?,13?,14?,15?,16?,18?,19?,23?/m1/s1.
What are the key properties of 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 496.53 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 126552754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).