(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate

C20H23ClO5 — CID 118129159

IUPAC(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
SMILESO=C(Cl)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClO5/c21-17(22)13-11-4-12-14(13)18(23)25-15(12)16(11)26-19(24)20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2
InChIKeyDFLUNYOTWJDQGT-UHFFFAOYSA-N
MW378.85 g/mol
LogP2.69
Rot. Bonds3

About (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate

(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate (PubChem CID 118129159) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
PubChem CID118129159
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
SMILESO=C(Cl)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClO5/c21-17(22)13-11-4-12-14(13)18(23)25-15(12)16(11)26-19(24)20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2
InChIKeyDFLUNYOTWJDQGT-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 146539463
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
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
CID 140705909
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
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
[4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163869449
4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747341
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-(1-adamantyl)propan-2-yl 2-butanoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91802045
3,3,3-trifluoro-2-[5-oxo-2-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 146262424
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154609616
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416

Frequently Asked Questions

What is the IUPAC name of (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate?
The IUPAC name of (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate (CID 118129159) is (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate.
What is the SMILES notation for (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate?
The canonical SMILES for (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate is O=C(Cl)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate?
The InChIKey is DFLUNYOTWJDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5/c21-17(22)13-11-4-12-14(13)18(23)25-15(12)16(11)26-19(24)20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2.
What are the key properties of (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate?
(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate has a molecular weight of 378.85 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate is sourced from PubChem (CID 118129159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).