(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

C16H25NO3S — CID 166257644

IUPAC(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCc1oc(C(C)(C)C)cc1CN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C16H25NO3S/c1-11-12(5-15(20-11)16(2,3)4)6-17-7-13-9-21(18,19)10-14(13)8-17/h5,13-14H,6-10H2,1-4H3/t13-,14+
InChIKeyFRPQDADXNJDJDU-OKILXGFUSA-N
MW311.45 g/mol
LogP2.36
Rot. Bonds2

About (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (PubChem CID 166257644) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
PubChem CID166257644
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCc1oc(C(C)(C)C)cc1CN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C16H25NO3S/c1-11-12(5-15(20-11)16(2,3)4)6-17-7-13-9-21(18,19)10-14(13)8-17/h5,13-14H,6-10H2,1-4H3/t13-,14+
InChIKeyFRPQDADXNJDJDU-OKILXGFUSA-N
XLogP2.36
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The IUPAC name of (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (CID 166257644) is (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.
What is the SMILES notation for (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The canonical SMILES for (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is Cc1oc(C(C)(C)C)cc1CN1C[C@@H]2CS(=O)(=O)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The InChIKey is FRPQDADXNJDJDU-OKILXGFUSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11-12(5-15(20-11)16(2,3)4)6-17-7-13-9-21(18,19)10-14(13)8-17/h5,13-14H,6-10H2,1-4H3/t13-,14+.
What are the key properties of (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide has a molecular weight of 311.45 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is sourced from PubChem (CID 166257644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).