(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol

C11H21NO3 — CID 7201245

IUPAC(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol
SMILESCC(C)(C)N1C[C@@]2(O)OCC[C@@]2(C)[C@@H]1O
InChIInChI=1S/C11H21NO3/c1-9(2,3)12-7-11(14)10(4,8(12)13)5-6-15-11/h8,13-14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1
InChIKeyIOESXKIHYWSPRS-INTQDDNPSA-N
MW215.29 g/mol
LogP0.53
Rot. Bonds

About (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol

(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol (PubChem CID 7201245) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol.

Molecular Properties

Compound Name(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol
PubChem CID7201245
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol
SMILESCC(C)(C)N1C[C@@]2(O)OCC[C@@]2(C)[C@@H]1O
InChIInChI=1S/C11H21NO3/c1-9(2,3)12-7-11(14)10(4,8(12)13)5-6-15-11/h8,13-14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1
InChIKeyIOESXKIHYWSPRS-INTQDDNPSA-N
XLogP0.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol?
The IUPAC name of (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol (CID 7201245) is (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol.
What is the SMILES notation for (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol?
The canonical SMILES for (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol is CC(C)(C)N1C[C@@]2(O)OCC[C@@]2(C)[C@@H]1O.
What is the InChIKey of (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol?
The InChIKey is IOESXKIHYWSPRS-INTQDDNPSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9(2,3)12-7-11(14)10(4,8(12)13)5-6-15-11/h8,13-14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1.
What are the key properties of (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol?
(3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol has a molecular weight of 215.29 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-5-tert-butyl-3a-methyl-2,3,4,6-tetrahydrofuro[2,3-c]pyrrole-4,6a-diol is sourced from PubChem (CID 7201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).