tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

C23H32F6O3 — CID 20743947

IUPACtert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC1C(C)C2CC1C1C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C23H32F6O3/c1-10-11(2)15-8-14(10)17-12-6-13(16(7-12)18(15)17)9-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h10-18H,6-9H2,1-5H3
InChIKeyFOKQTSBJFWWSNI-UHFFFAOYSA-N
MW470.49 g/mol
LogP7.00
Rot. Bonds3

About tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 20743947) has the molecular formula C23H32F6O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID20743947
Molecular FormulaC23H32F6O3
Molecular Weight470.49 g/mol
Exact Mass470.23
IUPAC Nametert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC1C(C)C2CC1C1C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C23H32F6O3/c1-10-11(2)15-8-14(10)17-12-6-13(16(7-12)18(15)17)9-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h10-18H,6-9H2,1-5H3
InChIKeyFOKQTSBJFWWSNI-UHFFFAOYSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The IUPAC name of tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 20743947) is tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is CC1C(C)C2CC1C1C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is FOKQTSBJFWWSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O3/c1-10-11(2)15-8-14(10)17-12-6-13(16(7-12)18(15)17)9-21(22(24,25)26,23(27,28)29)32-19(30)31-20(3,4)5/h10-18H,6-9H2,1-5H3.
What are the key properties of tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate has a molecular weight of 470.49 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is sourced from PubChem (CID 20743947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).