(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane

C22H20F6O — CID 134942402

IUPAC(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
SMILESC=C1C(=C)[C@H]2CC1C1[C@H]2C2(C(F)(F)F)OC1(C(F)(F)F)C1C3C[C@@H](C(=C)C3=C)[C@H]12
InChIInChI=1S/C22H20F6O/c1-7-8(2)12-5-11(7)15-16(12)20(22(26,27)28)18-14-6-13(9(3)10(14)4)17(18)19(15,29-20)21(23,24)25/h11-18H,1-6H2/t11-,12?,13+,14?,15+,16?,17-,18?,19?,20?
InChIKeyMCEGXYODCUKAJP-XUISYRHESA-N
MW414.39 g/mol
LogP5.62
Rot. Bonds

About (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane

(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane (PubChem CID 134942402) has the molecular formula C22H20F6O and a molecular weight of 414.39 g/mol. Its IUPAC name is (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane.

Molecular Properties

Compound Name(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
PubChem CID134942402
Molecular FormulaC22H20F6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
SMILESC=C1C(=C)[C@H]2CC1C1[C@H]2C2(C(F)(F)F)OC1(C(F)(F)F)C1C3C[C@@H](C(=C)C3=C)[C@H]12
InChIInChI=1S/C22H20F6O/c1-7-8(2)12-5-11(7)15-16(12)20(22(26,27)28)18-14-6-13(9(3)10(14)4)17(18)19(15,29-20)21(23,24)25/h11-18H,1-6H2/t11-,12?,13+,14?,15+,16?,17-,18?,19?,20?
InChIKeyMCEGXYODCUKAJP-XUISYRHESA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The IUPAC name of (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane (CID 134942402) is (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane.
What is the SMILES notation for (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The canonical SMILES for (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane is C=C1C(=C)[C@H]2CC1C1[C@H]2C2(C(F)(F)F)OC1(C(F)(F)F)C1C3C[C@@H](C(=C)C3=C)[C@H]12.
What is the InChIKey of (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
The InChIKey is MCEGXYODCUKAJP-XUISYRHESA-N. The full InChI is InChI=1S/C22H20F6O/c1-7-8(2)12-5-11(7)15-16(12)20(22(26,27)28)18-14-6-13(9(3)10(14)4)17(18)19(15,29-20)21(23,24)25/h11-18H,1-6H2/t11-,12?,13+,14?,15+,16?,17-,18?,19?,20?.
What are the key properties of (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane?
(6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane has a molecular weight of 414.39 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,9S,10S)-4,5,11,12-tetramethylidene-1,8-bis(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane is sourced from PubChem (CID 134942402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).