[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C27H37NO8S — CID 10940462

IUPAC[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H]1CCN(Cc2ccccc2)[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H37NO8S/c1-19-10-12-21(13-11-19)37(30,31)34-17-22(29)25-26(36-27(2,3)35-25)24-23(33-18-32-4)14-15-28(24)16-20-8-6-5-7-9-20/h5-13,22-26,29H,14-18H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyDFUBIUMQEBHYNT-RSFKBIFASA-N
MW535.66 g/mol
LogP2.84
Rot. Bonds11

About [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 10940462) has the molecular formula C27H37NO8S and a molecular weight of 535.66 g/mol. Its IUPAC name is [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID10940462
Molecular FormulaC27H37NO8S
Molecular Weight535.66 g/mol
Exact Mass535.22
IUPAC Name[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H]1CCN(Cc2ccccc2)[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H37NO8S/c1-19-10-12-21(13-11-19)37(30,31)34-17-22(29)25-26(36-27(2,3)35-25)24-23(33-18-32-4)14-15-28(24)16-20-8-6-5-7-9-20/h5-13,22-26,29H,14-18H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1
InChIKeyDFUBIUMQEBHYNT-RSFKBIFASA-N
XLogP2.84
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 10940462) is [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is COCO[C@H]1CCN(Cc2ccccc2)[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is DFUBIUMQEBHYNT-RSFKBIFASA-N. The full InChI is InChI=1S/C27H37NO8S/c1-19-10-12-21(13-11-19)37(30,31)34-17-22(29)25-26(36-27(2,3)35-25)24-23(33-18-32-4)14-15-28(24)16-20-8-6-5-7-9-20/h5-13,22-26,29H,14-18H2,1-4H3/t22-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 535.66 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5R)-5-[(2S,3S)-1-benzyl-3-(methoxymethoxy)pyrrolidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10940462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).