[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H16F6O7 — CID 118248696

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)=C2
InChIInChI=1S/C19H16F6O7/c1-7-2-9(32-19(23,24)25)3-8-4-10(16(18(20,21)22)31-13(7)8)17(27)30-12-6-29-14-11(26)5-28-15(12)14/h2-4,11-12,14-16,26H,5-6H2,1H3/t11-,12+,14-,15-,16+/m1/s1
InChIKeyBPHODHBHQLQJFX-IPQWEPCOSA-N
MW470.32 g/mol
LogP2.67
Rot. Bonds3

About [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118248696) has the molecular formula C19H16F6O7 and a molecular weight of 470.32 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118248696
Molecular FormulaC19H16F6O7
Molecular Weight470.32 g/mol
Exact Mass470.08
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)=C2
InChIInChI=1S/C19H16F6O7/c1-7-2-9(32-19(23,24)25)3-8-4-10(16(18(20,21)22)31-13(7)8)17(27)30-12-6-29-14-11(26)5-28-15(12)14/h2-4,11-12,14-16,26H,5-6H2,1H3/t11-,12+,14-,15-,16+/m1/s1
InChIKeyBPHODHBHQLQJFX-IPQWEPCOSA-N
XLogP2.67
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118248696) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)=C2.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BPHODHBHQLQJFX-IPQWEPCOSA-N. The full InChI is InChI=1S/C19H16F6O7/c1-7-2-9(32-19(23,24)25)3-8-4-10(16(18(20,21)22)31-13(7)8)17(27)30-12-6-29-14-11(26)5-28-15(12)14/h2-4,11-12,14-16,26H,5-6H2,1H3/t11-,12+,14-,15-,16+/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 470.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118248696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).