3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate

C22H24FO5- — CID 170686186

IUPAC3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate
SMILESCCC1(OC(=O)Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H25FO5/c1-2-22(10-14-8-15(22)19-12-4-3-11(7-12)18(14)19)28-21(26)27-17-9-13(20(24)25)5-6-16(17)23/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,24,25)/p-1
InChIKeyRSLHKKABONTUMV-UHFFFAOYSA-M
MW387.43 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate

3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate (PubChem CID 170686186) has the molecular formula C22H24FO5- and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate
PubChem CID170686186
Molecular FormulaC22H24FO5-
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Name3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate
SMILESCCC1(OC(=O)Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H25FO5/c1-2-22(10-14-8-15(22)19-12-4-3-11(7-12)18(14)19)28-21(26)27-17-9-13(20(24)25)5-6-16(17)23/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,24,25)/p-1
InChIKeyRSLHKKABONTUMV-UHFFFAOYSA-M
XLogP3.56
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383824
2,2-Difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156384023
3-Cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684592
3-Cyclohexyl-2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684602
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684609
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
CID 156684818
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684820
2,2-Difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate
CID 156684932
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
CID 156684963
2,2-Difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate
CID 156684970
4-Fluoro-3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170685938
3-[(8-Ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
CID 170685942

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate?
The IUPAC name of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate (CID 170686186) is 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate?
The canonical SMILES for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate is CCC1(OC(=O)Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate?
The InChIKey is RSLHKKABONTUMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25FO5/c1-2-22(10-14-8-15(22)19-12-4-3-11(7-12)18(14)19)28-21(26)27-17-9-13(20(24)25)5-6-16(17)23/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,24,25)/p-1.
What are the key properties of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate?
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate has a molecular weight of 387.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]-4-fluorobenzoate is sourced from PubChem (CID 170686186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).