[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate

C17H21FO9 — CID 58445730

IUPAC[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12
InChIInChI=1S/C17H21FO9/c1-4-16(2,18)15(21)25-10-8-9(23-13(10)20)11-14(24-8)27-17(3,26-11)7-5-6-22-12(7)19/h7-11,14H,4-6H2,1-3H3
InChIKeyRLWLHQZZYPBVDZ-UHFFFAOYSA-N
MW388.34 g/mol
LogP0.38
Rot. Bonds4

About [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate

[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate (PubChem CID 58445730) has the molecular formula C17H21FO9 and a molecular weight of 388.34 g/mol. Its IUPAC name is [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate
PubChem CID58445730
Molecular FormulaC17H21FO9
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12
InChIInChI=1S/C17H21FO9/c1-4-16(2,18)15(21)25-10-8-9(23-13(10)20)11-14(24-8)27-17(3,26-11)7-5-6-22-12(7)19/h7-11,14H,4-6H2,1-3H3
InChIKeyRLWLHQZZYPBVDZ-UHFFFAOYSA-N
XLogP0.38
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate (CID 58445730) is [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12.
What is the InChIKey of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate?
The InChIKey is RLWLHQZZYPBVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO9/c1-4-16(2,18)15(21)25-10-8-9(23-13(10)20)11-14(24-8)27-17(3,26-11)7-5-6-22-12(7)19/h7-11,14H,4-6H2,1-3H3.
What are the key properties of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate?
[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate has a molecular weight of 388.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58445730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).