(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C22H27NO5S — CID 71813100

IUPAC(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H]([C@@H](CCc3ccccc3)S(=O)(=O)c3ccccc3)N(O)C[C@H]2O1
InChIInChI=1S/C22H27NO5S/c1-22(2)27-18-15-23(24)20(21(18)28-22)19(14-13-16-9-5-3-6-10-16)29(25,26)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18-,19-,20+,21-/m1/s1
InChIKeyZSBXFGWGMKWNEW-MXEMCNAFSA-N
MW417.53 g/mol
LogP3.06
Rot. Bonds6

About (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 71813100) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID71813100
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H]([C@@H](CCc3ccccc3)S(=O)(=O)c3ccccc3)N(O)C[C@H]2O1
InChIInChI=1S/C22H27NO5S/c1-22(2)27-18-15-23(24)20(21(18)28-22)19(14-13-16-9-5-3-6-10-16)29(25,26)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18-,19-,20+,21-/m1/s1
InChIKeyZSBXFGWGMKWNEW-MXEMCNAFSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 71813100) is (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2[C@H]([C@@H](CCc3ccccc3)S(=O)(=O)c3ccccc3)N(O)C[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is ZSBXFGWGMKWNEW-MXEMCNAFSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-22(2)27-18-15-23(24)20(21(18)28-22)19(14-13-16-9-5-3-6-10-16)29(25,26)17-11-7-4-8-12-17/h3-12,18-21,24H,13-15H2,1-2H3/t18-,19-,20+,21-/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 417.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-[(1R)-1-(benzenesulfonyl)-3-phenylpropyl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 71813100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).