oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C21H29F3O3 — CID 59203942

IUPACoxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1CCCCO1)(C(F)(F)F)C3
InChIInChI=1S/C21H29F3O3/c1-10-11(2)14-8-13(10)17-12-7-15(18(14)17)20(9-12,21(22,23)24)19(25)27-16-5-3-4-6-26-16/h10-18H,3-9H2,1-2H3
InChIKeyQQQDSDHQFUARNM-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.80
Rot. Bonds2

About oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59203942) has the molecular formula C21H29F3O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59203942
Molecular FormulaC21H29F3O3
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Nameoxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1CCCCO1)(C(F)(F)F)C3
InChIInChI=1S/C21H29F3O3/c1-10-11(2)14-8-13(10)17-12-7-15(18(14)17)20(9-12,21(22,23)24)19(25)27-16-5-3-4-6-26-16/h10-18H,3-9H2,1-2H3
InChIKeyQQQDSDHQFUARNM-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59203942) is oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1CCCCO1)(C(F)(F)F)C3.
What is the InChIKey of oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is QQQDSDHQFUARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3/c1-10-11(2)14-8-13(10)17-12-7-15(18(14)17)20(9-12,21(22,23)24)19(25)27-16-5-3-4-6-26-16/h10-18H,3-9H2,1-2H3.
What are the key properties of oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59203942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).