[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol

C21H25NO4S — CID 162638417

IUPAC[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
SMILESO=S(=O)(Cc1ccccc1CN1C[C@H]2COC[C@@]2(CO)C1)c1ccccc1
InChIInChI=1S/C21H25NO4S/c23-15-21-14-22(11-19(21)12-26-16-21)10-17-6-4-5-7-18(17)13-27(24,25)20-8-2-1-3-9-20/h1-9,19,23H,10-16H2/t19-,21-/m0/s1
InChIKeyCVYZIPRKPHCILJ-FPOVZHCZSA-N
MW387.50 g/mol
LogP2.10
Rot. Bonds6

About [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol

[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 162638417) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID162638417
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
SMILESO=S(=O)(Cc1ccccc1CN1C[C@H]2COC[C@@]2(CO)C1)c1ccccc1
InChIInChI=1S/C21H25NO4S/c23-15-21-14-22(11-19(21)12-26-16-21)10-17-6-4-5-7-18(17)13-27(24,25)20-8-2-1-3-9-20/h1-9,19,23H,10-16H2/t19-,21-/m0/s1
InChIKeyCVYZIPRKPHCILJ-FPOVZHCZSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol (CID 162638417) is [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol is O=S(=O)(Cc1ccccc1CN1C[C@H]2COC[C@@]2(CO)C1)c1ccccc1.
What is the InChIKey of [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is CVYZIPRKPHCILJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25NO4S/c23-15-21-14-22(11-19(21)12-26-16-21)10-17-6-4-5-7-18(17)13-27(24,25)20-8-2-1-3-9-20/h1-9,19,23H,10-16H2/t19-,21-/m0/s1.
What are the key properties of [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol?
[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 387.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 162638417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).