(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

C39H59NO6Si2 — CID 177445896

IUPAC(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H59NO6Si2/c1-8-10-11-12-13-14-21-26-33-34(46-33)27-28-35(41)39(43)36(32(40-37(39)42)29-45-47(6,7)38(3,4)5)48(44-9-2,30-22-17-15-18-23-30)31-24-19-16-20-25-31/h15-20,22-25,27-28,32-34,36,43H,8-14,21,26,29H2,1-7H3,(H,40,42)/b28-27+/t32-,33-,34-,36-,39-/m1/s1
InChIKeyDQHLZKFZEIXYAC-WCJQEEQYSA-N
MW694.07 g/mol
LogP6.44
Rot. Bonds19

About (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one (PubChem CID 177445896) has the molecular formula C39H59NO6Si2 and a molecular weight of 694.07 g/mol. Its IUPAC name is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
PubChem CID177445896
Molecular FormulaC39H59NO6Si2
Molecular Weight694.07 g/mol
Exact Mass693.39
IUPAC Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H59NO6Si2/c1-8-10-11-12-13-14-21-26-33-34(46-33)27-28-35(41)39(43)36(32(40-37(39)42)29-45-47(6,7)38(3,4)5)48(44-9-2,30-22-17-15-18-23-30)31-24-19-16-20-25-31/h15-20,22-25,27-28,32-34,36,43H,8-14,21,26,29H2,1-7H3,(H,40,42)/b28-27+/t32-,33-,34-,36-,39-/m1/s1
InChIKeyDQHLZKFZEIXYAC-WCJQEEQYSA-N
XLogP6.44
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.07
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[(2S,3R)-3-hexylaziridin-2-yl]methoxy]-dimethylsilane
CID 11000178
(3S,4S,5S)-3-[(E)-3-(3-ethyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 138975750
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
CID 11145784
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R)-1-hydroxypentadecyl]-1,3-oxazolidin-2-one
CID 51031891
tert-butyl-[[(4S,5S)-5-[(E)-dec-1-enyl]-2,2-diphenyl-1,3-oxazolidin-4-yl]methoxy]-dimethylsilane
CID 11755975
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxyundecan-3-yloxy]-diphenylsilane
CID 156806459
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
(4S,5R)-5-[12-[tert-butyl(diphenyl)silyl]oxydodecyl]-4-methyl-1,3-oxazolidin-2-one
CID 162511254
(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
CID 11814564
[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
CID 169299237
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one (CID 177445896) is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one is CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[Si](OCC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is DQHLZKFZEIXYAC-WCJQEEQYSA-N. The full InChI is InChI=1S/C39H59NO6Si2/c1-8-10-11-12-13-14-21-26-33-34(46-33)27-28-35(41)39(43)36(32(40-37(39)42)29-45-47(6,7)38(3,4)5)48(44-9-2,30-22-17-15-18-23-30)31-24-19-16-20-25-31/h15-20,22-25,27-28,32-34,36,43H,8-14,21,26,29H2,1-7H3,(H,40,42)/b28-27+/t32-,33-,34-,36-,39-/m1/s1.
What are the key properties of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 694.07 g/mol, XLogP of 6.44, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[ethoxy(diphenyl)silyl]-3-hydroxy-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 177445896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).