(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan

C11H14F6O — CID 158796985

IUPAC(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESCC1OC(C(F)(F)F)(C(F)(F)F)C2C[C@H](C)C[C@H]12
InChIInChI=1S/C11H14F6O/c1-5-3-7-6(2)18-9(8(7)4-5,10(12,13)14)11(15,16)17/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8?/m1/s1
InChIKeyISZGAADSZFVPKI-RYVOCIFZSA-N
MW276.22 g/mol
LogP3.93
Rot. Bonds

About (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan

(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan (PubChem CID 158796985) has the molecular formula C11H14F6O and a molecular weight of 276.22 g/mol. Its IUPAC name is (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
PubChem CID158796985
Molecular FormulaC11H14F6O
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC Name(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
SMILESCC1OC(C(F)(F)F)(C(F)(F)F)C2C[C@H](C)C[C@H]12
InChIInChI=1S/C11H14F6O/c1-5-3-7-6(2)18-9(8(7)4-5,10(12,13)14)11(15,16)17/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8?/m1/s1
InChIKeyISZGAADSZFVPKI-RYVOCIFZSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The IUPAC name of (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan (CID 158796985) is (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan.
What is the SMILES notation for (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The canonical SMILES for (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan is CC1OC(C(F)(F)F)(C(F)(F)F)C2C[C@H](C)C[C@H]12.
What is the InChIKey of (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
The InChIKey is ISZGAADSZFVPKI-RYVOCIFZSA-N. The full InChI is InChI=1S/C11H14F6O/c1-5-3-7-6(2)18-9(8(7)4-5,10(12,13)14)11(15,16)17/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8?/m1/s1.
What are the key properties of (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan?
(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan has a molecular weight of 276.22 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan is sourced from PubChem (CID 158796985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).