9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C25H20O7 — CID 59476802

IUPAC9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20O7/c1-11(26)23(27)31-21-16-10-17-19(25(29)32-22(17)21)18(16)24(28)30-20-14-8-4-2-6-12(14)13-7-3-5-9-15(13)20/h2-9,16-22H,10H2,1H3
InChIKeyVRWRWSPMKZEAGN-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.61
Rot. Bonds4

About 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59476802) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59476802
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20O7/c1-11(26)23(27)31-21-16-10-17-19(25(29)32-22(17)21)18(16)24(28)30-20-14-8-4-2-6-12(14)13-7-3-5-9-15(13)20/h2-9,16-22H,10H2,1H3
InChIKeyVRWRWSPMKZEAGN-UHFFFAOYSA-N
XLogP2.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59476802) is 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is VRWRWSPMKZEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-11(26)23(27)31-21-16-10-17-19(25(29)32-22(17)21)18(16)24(28)30-20-14-8-4-2-6-12(14)13-7-3-5-9-15(13)20/h2-9,16-22H,10H2,1H3.
What are the key properties of 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59476802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).