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

C23H32O8S — CID 146580329

IUPAC3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)C1C2CC3C(OC(=O)C31)C2OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32O8S/c24-21(29-2-1-3-32(26,27)28)17-15-7-16-18(17)22(25)31-20(16)19(15)30-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h12-20H,1-11H2,(H,26,27,28)
InChIKeyOIVSSGPVMZREGW-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.22
Rot. Bonds8

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

3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 146580329) has the molecular formula C23H32O8S and a molecular weight of 468.57 g/mol. Its IUPAC name is 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID146580329
Molecular FormulaC23H32O8S
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)C1C2CC3C(OC(=O)C31)C2OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32O8S/c24-21(29-2-1-3-32(26,27)28)17-15-7-16-18(17)22(25)31-20(16)19(15)30-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h12-20H,1-11H2,(H,26,27,28)
InChIKeyOIVSSGPVMZREGW-UHFFFAOYSA-N
XLogP2.22
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 130335872
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
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 146539463
3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 146647627
2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091853
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 170092198
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 177111656
(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264691

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 146580329) is 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C(OCCCS(=O)(=O)O)C1C2CC3C(OC(=O)C31)C2OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is OIVSSGPVMZREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8S/c24-21(29-2-1-3-32(26,27)28)17-15-7-16-18(17)22(25)31-20(16)19(15)30-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h12-20H,1-11H2,(H,26,27,28).
What are the key properties of 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 468.57 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146580329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).