(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C37H41NO4Si — CID 57325792

IUPAC(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[Si](C)(c1ccccc1)[C@H]1CC(=O)N2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C37H41NO4Si/c1-43(2,31-21-13-6-14-22-31)33-23-34(39)38-32(27-40-24-28-15-7-3-8-16-28)36(41-25-29-17-9-4-10-18-29)37(35(33)38)42-26-30-19-11-5-12-20-30/h3-22,32-33,35-37H,23-27H2,1-2H3/t32-,33+,35-,36-,37-/m1/s1
InChIKeySVFILCDLEHPLOR-VSNXSOFLSA-N
MW591.82 g/mol
LogP6.34
Rot. Bonds12

About (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 57325792) has the molecular formula C37H41NO4Si and a molecular weight of 591.82 g/mol. Its IUPAC name is (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID57325792
Molecular FormulaC37H41NO4Si
Molecular Weight591.82 g/mol
Exact Mass591.28
IUPAC Name(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[Si](C)(c1ccccc1)[C@H]1CC(=O)N2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C37H41NO4Si/c1-43(2,31-21-13-6-14-22-31)33-23-34(39)38-32(27-40-24-28-15-7-3-8-16-28)36(41-25-29-17-9-4-10-18-29)37(35(33)38)42-26-30-19-11-5-12-20-30/h3-22,32-33,35-37H,23-27H2,1-2H3/t32-,33+,35-,36-,37-/m1/s1
InChIKeySVFILCDLEHPLOR-VSNXSOFLSA-N
XLogP6.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 71713268
tert-butyl (2R,3S,4R,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134972993
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015651
tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015652
(1S,2S,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019546
(1R,2R,3R,8aR,8bR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019552
(1R,2R,3S,8aR,8bR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019669
(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019673
(5S)-1-[(3R)-3-[dimethyl(phenyl)silyl]butanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9985307
(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10723614
(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]-5-(1,3-dioxolan-2-yl)pentanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10794287
(5S)-1-[(3S)-3-[dimethyl(phenyl)silyl]hept-6-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10841302

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 57325792) is (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[Si](C)(c1ccccc1)[C@H]1CC(=O)N2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1.
What is the InChIKey of (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is SVFILCDLEHPLOR-VSNXSOFLSA-N. The full InChI is InChI=1S/C37H41NO4Si/c1-43(2,31-21-13-6-14-22-31)33-23-34(39)38-32(27-40-24-28-15-7-3-8-16-28)36(41-25-29-17-9-4-10-18-29)37(35(33)38)42-26-30-19-11-5-12-20-30/h3-22,32-33,35-37H,23-27H2,1-2H3/t32-,33+,35-,36-,37-/m1/s1.
What are the key properties of (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 591.82 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 57325792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).