1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one

C37H57NO5Si2 — CID 134904555

IUPAC1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one
SMILESC=C[C@H](C(=O)N1CCCC1=O)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H57NO5Si2/c1-10-32(36(41)38-26-20-25-33(38)39)34(40)29(6)35(43-44(11-2,12-3)13-4)28(5)27-42-45(37(7,8)9,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h10,14-19,21-24,28-29,32,34-35,40H,1,11-13,20,25-27H2,2-9H3/t28-,29+,32+,34-,35-/m1/s1
InChIKeyLYHMOXRUBQAKFJ-HVOHTJDWSA-N
MW652.04 g/mol
LogP6.54
Rot. Bonds16

About 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one

1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one (PubChem CID 134904555) has the molecular formula C37H57NO5Si2 and a molecular weight of 652.04 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one
PubChem CID134904555
Molecular FormulaC37H57NO5Si2
Molecular Weight652.04 g/mol
Exact Mass651.38
IUPAC Name1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one
SMILESC=C[C@H](C(=O)N1CCCC1=O)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H57NO5Si2/c1-10-32(36(41)38-26-20-25-33(38)39)34(40)29(6)35(43-44(11-2,12-3)13-4)28(5)27-42-45(37(7,8)9,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h10,14-19,21-24,28-29,32,34-35,40H,1,11-13,20,25-27H2,2-9H3/t28-,29+,32+,34-,35-/m1/s1
InChIKeyLYHMOXRUBQAKFJ-HVOHTJDWSA-N
XLogP6.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3R,4R)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
CID 134931115
3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
CID 134931116
(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 68217568
(2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-N-methoxy-N,2,4,6-tetramethylheptanamide
CID 10896388
(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one
CID 11083538
(4S)-4-benzyl-3-[(E,2S,3R,5R,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-7-methoxy-6,8-dimethyldodec-10-enoyl]-1,3-oxazolidin-2-one
CID 11093146
(4R)-4-benzyl-3-[(2R,3S,5R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
CID 11215348
(4R)-4-benzyl-3-[(2R,3S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 11365373
(4S)-4-benzyl-3-[(2S,3R,4R,5R,7S)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one
CID 15442195
(3S,4R,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-triethylsilyloxynonan-1-one
CID 16046610
tert-butyl (5S)-3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 23727351
tert-butyl (3S)-3-[(1S,2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-triethylsilyloxybutyl]-2-oxopyrrolidine-1-carboxylate
CID 24850690

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one (CID 134904555) is 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one is C=C[C@H](C(=O)N1CCCC1=O)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one?
The InChIKey is LYHMOXRUBQAKFJ-HVOHTJDWSA-N. The full InChI is InChI=1S/C37H57NO5Si2/c1-10-32(36(41)38-26-20-25-33(38)39)34(40)29(6)35(43-44(11-2,12-3)13-4)28(5)27-42-45(37(7,8)9,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h10,14-19,21-24,28-29,32,34-35,40H,1,11-13,20,25-27H2,2-9H3/t28-,29+,32+,34-,35-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one?
1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one has a molecular weight of 652.04 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one is sourced from PubChem (CID 134904555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).