[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C21H22ClF3O6 — CID 118248661

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)C(C(F)(F)F)O2
InChIInChI=1S/C21H22ClF3O6/c1-20(2,3)11-6-14-9(5-12(11)22)4-10(18(30-14)21(23,24)25)19(27)31-15-8-29-16-13(26)7-28-17(15)16/h4-6,13,15-18,26H,7-8H2,1-3H3/t13-,15+,16-,17-,18?/m1/s1
InChIKeyXCCOUYCGGXJYBE-GAMQSXCYSA-N
MW462.85 g/mol
LogP3.41
Rot. Bonds2

About [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118248661) has the molecular formula C21H22ClF3O6 and a molecular weight of 462.85 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] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118248661
Molecular FormulaC21H22ClF3O6
Molecular Weight462.85 g/mol
Exact Mass462.11
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)C(C(F)(F)F)O2
InChIInChI=1S/C21H22ClF3O6/c1-20(2,3)11-6-14-9(5-12(11)22)4-10(18(30-14)21(23,24)25)19(27)31-15-8-29-16-13(26)7-28-17(15)16/h4-6,13,15-18,26H,7-8H2,1-3H3/t13-,15+,16-,17-,18?/m1/s1
InChIKeyXCCOUYCGGXJYBE-GAMQSXCYSA-N
XLogP3.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118248661) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O[C@H]1CO[C@H]3[C@@H]1OC[C@H]3O)C(C(F)(F)F)O2.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is XCCOUYCGGXJYBE-GAMQSXCYSA-N. The full InChI is InChI=1S/C21H22ClF3O6/c1-20(2,3)11-6-14-9(5-12(11)22)4-10(18(30-14)21(23,24)25)19(27)31-15-8-29-16-13(26)7-28-17(15)16/h4-6,13,15-18,26H,7-8H2,1-3H3/t13-,15+,16-,17-,18?/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] 7-tert-butyl-6-chloro-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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 462.85 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118248661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).