(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H28F3NO5S — CID 155846304

IUPAC(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)c1
InChIInChI=1S/C18H27NO3S.C2HF3O2/c1-2-17(23-7-1)9-19-8-16-11-22-14-18(16,12-19)13-21-10-15-3-5-20-6-4-15;3-2(4,5)1(6)7/h1-2,7,15-16H,3-6,8-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeySJAUARZEZPDCBE-PHJLCXHGSA-N
MW451.51 g/mol
LogP3.27
Rot. Bonds6

About (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155846304) has the molecular formula C20H28F3NO5S and a molecular weight of 451.51 g/mol. Its IUPAC name is (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155846304
Molecular FormulaC20H28F3NO5S
Molecular Weight451.51 g/mol
Exact Mass451.16
IUPAC Name(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)c1
InChIInChI=1S/C18H27NO3S.C2HF3O2/c1-2-17(23-7-1)9-19-8-16-11-22-14-18(16,12-19)13-21-10-15-3-5-20-6-4-15;3-2(4,5)1(6)7/h1-2,7,15-16H,3-6,8-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeySJAUARZEZPDCBE-PHJLCXHGSA-N
XLogP3.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155825423
(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124791689
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421011
N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829976
N-[[(3aS,6aS)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 124781236
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
(3aS,6aR)-3a-(ethoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830258
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023215
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830020
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833991
6-[[(3aS,6aS)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
CID 124785156

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155846304) is (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)c1.
What is the InChIKey of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is SJAUARZEZPDCBE-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H27NO3S.C2HF3O2/c1-2-17(23-7-1)9-19-8-16-11-22-14-18(16,12-19)13-21-10-15-3-5-20-6-4-15;3-2(4,5)1(6)7/h1-2,7,15-16H,3-6,8-14H2;(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).