(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C25H43NO5SSi2 — CID 102367798

IUPAC(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCC(S(=O)c3ccccc3)[C@@]12O
InChIInChI=1S/C25H43NO5SSi2/c1-23(2,3)33(7,8)30-20-21(31-34(9,10)24(4,5)6)25(28)19(16-17-26(25)22(20)27)32(29)18-14-12-11-13-15-18/h11-15,19-21,28H,16-17H2,1-10H3/t19?,20-,21-,25-,32?/m1/s1
InChIKeyILJUJBFJLRBNPU-VUHQMGKCSA-N
MW525.86 g/mol
LogP4.88
Rot. Bonds6

About (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 102367798) has the molecular formula C25H43NO5SSi2 and a molecular weight of 525.86 g/mol. Its IUPAC name is (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID102367798
Molecular FormulaC25H43NO5SSi2
Molecular Weight525.86 g/mol
Exact Mass525.24
IUPAC Name(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCC(S(=O)c3ccccc3)[C@@]12O
InChIInChI=1S/C25H43NO5SSi2/c1-23(2,3)33(7,8)30-20-21(31-34(9,10)24(4,5)6)25(28)19(16-17-26(25)22(20)27)32(29)18-14-12-11-13-15-18/h11-15,19-21,28H,16-17H2,1-10H3/t19?,20-,21-,25-,32?/m1/s1
InChIKeyILJUJBFJLRBNPU-VUHQMGKCSA-N
XLogP4.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 102367798) is (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N2CCC(S(=O)c3ccccc3)[C@@]12O.
What is the InChIKey of (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is ILJUJBFJLRBNPU-VUHQMGKCSA-N. The full InChI is InChI=1S/C25H43NO5SSi2/c1-23(2,3)33(7,8)30-20-21(31-34(9,10)24(4,5)6)25(28)19(16-17-26(25)22(20)27)32(29)18-14-12-11-13-15-18/h11-15,19-21,28H,16-17H2,1-10H3/t19?,20-,21-,25-,32?/m1/s1.
What are the key properties of (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 525.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 102367798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).