tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate

C27H35FO2 — CID 139805794

IUPACtert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C(F)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H35FO2/c1-27(2,3)30-26(29)24-16-9-17(25(24)28)23-15-8-14(22(16)23)20-12-7-13(21(15)20)19-11-5-4-10(6-11)18(12)19/h4-5,10-25H,6-9H2,1-3H3
InChIKeyUZNIXZMRNUETPW-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.13
Rot. Bonds1

About tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate

tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate (PubChem CID 139805794) has the molecular formula C27H35FO2 and a molecular weight of 410.57 g/mol. Its IUPAC name is tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
PubChem CID139805794
Molecular FormulaC27H35FO2
Molecular Weight410.57 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C(F)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H35FO2/c1-27(2,3)30-26(29)24-16-9-17(25(24)28)23-15-8-14(22(16)23)20-12-7-13(21(15)20)19-11-5-4-10(6-11)18(12)19/h4-5,10-25H,6-9H2,1-3H3
InChIKeyUZNIXZMRNUETPW-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate?
The IUPAC name of tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate (CID 139805794) is tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate.
What is the SMILES notation for tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate?
The canonical SMILES for tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate is CC(C)(C)OC(=O)C1C(F)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate?
The InChIKey is UZNIXZMRNUETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO2/c1-27(2,3)30-26(29)24-16-9-17(25(24)28)23-15-8-14(22(16)23)20-12-7-13(21(15)20)19-11-5-4-10(6-11)18(12)19/h4-5,10-25H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate?
tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate has a molecular weight of 410.57 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluorooctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate is sourced from PubChem (CID 139805794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).