[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C27H31F3O10 — CID 58445743

IUPAC[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC1C3CC4C1OC(=O)C4(C(=O)OC(C)C(F)(F)F)C3)C2
InChIInChI=1S/C27H31F3O10/c1-5-24(3,4)19(31)37-15-11-6-14-17(15)39-23(35)26(14,9-11)21(33)38-16-12-7-13-18(16)40-22(34)25(13,8-12)20(32)36-10(2)27(28,29)30/h10-18H,5-9H2,1-4H3
InChIKeyORSQIRFYLLOJMJ-UHFFFAOYSA-N
MW572.53 g/mol
LogP2.64
Rot. Bonds7

About [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 58445743) has the molecular formula C27H31F3O10 and a molecular weight of 572.53 g/mol. Its IUPAC name is [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID58445743
Molecular FormulaC27H31F3O10
Molecular Weight572.53 g/mol
Exact Mass572.19
IUPAC Name[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC1C3CC4C1OC(=O)C4(C(=O)OC(C)C(F)(F)F)C3)C2
InChIInChI=1S/C27H31F3O10/c1-5-24(3,4)19(31)37-15-11-6-14-17(15)39-23(35)26(14,9-11)21(33)38-16-12-7-13-18(16)40-22(34)25(13,8-12)20(32)36-10(2)27(28,29)30/h10-18H,5-9H2,1-4H3
InChIKeyORSQIRFYLLOJMJ-UHFFFAOYSA-N
XLogP2.64
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 58445743) is [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC1C3CC4C1OC(=O)C4(C(=O)OC(C)C(F)(F)F)C3)C2.
What is the InChIKey of [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is ORSQIRFYLLOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O10/c1-5-24(3,4)19(31)37-15-11-6-14-17(15)39-23(35)26(14,9-11)21(33)38-16-12-7-13-18(16)40-22(34)25(13,8-12)20(32)36-10(2)27(28,29)30/h10-18H,5-9H2,1-4H3.
What are the key properties of [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
[5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 572.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 58445743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).