(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C18H24F6N2O6S — CID 127022665

IUPAC(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12;2*3-2(4,5)1(6)7/h9,11-12,14H,3-8H2,1-2H3;2*(H,6,7)/t11-,12-,14+;;/m1../s1
InChIKeyHNCONSFHDQOSLZ-MOUFKPJJSA-N
MW510.45 g/mol
LogP3.49
Rot. Bonds4

About (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022665) has the molecular formula C18H24F6N2O6S and a molecular weight of 510.45 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022665
Molecular FormulaC18H24F6N2O6S
Molecular Weight510.45 g/mol
Exact Mass510.13
IUPAC Name(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12;2*3-2(4,5)1(6)7/h9,11-12,14H,3-8H2,1-2H3;2*(H,6,7)/t11-,12-,14+;;/m1../s1
InChIKeyHNCONSFHDQOSLZ-MOUFKPJJSA-N
XLogP3.49
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127022665) is (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HNCONSFHDQOSLZ-MOUFKPJJSA-N. The full InChI is InChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-7-16(8-13-10(2)15-9-19-13)11-5-4-6-18-14(11)12;2*3-2(4,5)1(6)7/h9,11-12,14H,3-8H2,1-2H3;2*(H,6,7)/t11-,12-,14+;;/m1../s1.
What are the key properties of (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).