(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one

C51H67NO6Si2 — CID 144993704

IUPAC(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
SMILESC/C=C(/C)[C@@H](C/C=C(\C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H67NO6Si2/c1-12-38(2)45(57-59(10,11)50(4,5)6)34-33-39(3)46(58-60(51(7,8)9,43-29-21-15-22-30-43)44-31-23-16-24-32-44)47(55-36-41-27-19-14-20-28-41)48(53)52-42(37-56-49(52)54)35-40-25-17-13-18-26-40/h12-33,42,45-47H,34-37H2,1-11H3/b38-12-,39-33+/t42-,45+,46+,47-/m0/s1
InChIKeyQGAORAQUZFHWDJ-DUWFDLKDSA-N
MW846.27 g/mol
LogP10.80
Rot. Bonds17

About (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 144993704) has the molecular formula C51H67NO6Si2 and a molecular weight of 846.27 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
PubChem CID144993704
Molecular FormulaC51H67NO6Si2
Molecular Weight846.27 g/mol
Exact Mass845.45
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
SMILESC/C=C(/C)[C@@H](C/C=C(\C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H67NO6Si2/c1-12-38(2)45(57-59(10,11)50(4,5)6)34-33-39(3)46(58-60(51(7,8)9,43-29-21-15-22-30-43)44-31-23-16-24-32-44)47(55-36-41-27-19-14-20-28-41)48(53)52-42(37-56-49(52)54)35-40-25-17-13-18-26-40/h12-33,42,45-47H,34-37H2,1-11H3/b38-12-,39-33+/t42-,45+,46+,47-/m0/s1
InChIKeyQGAORAQUZFHWDJ-DUWFDLKDSA-N
XLogP10.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.27
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one (CID 144993704) is (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one is C/C=C(/C)[C@@H](C/C=C(\C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is QGAORAQUZFHWDJ-DUWFDLKDSA-N. The full InChI is InChI=1S/C51H67NO6Si2/c1-12-38(2)45(57-59(10,11)50(4,5)6)34-33-39(3)46(58-60(51(7,8)9,43-29-21-15-22-30-43)44-31-23-16-24-32-44)47(55-36-41-27-19-14-20-28-41)48(53)52-42(37-56-49(52)54)35-40-25-17-13-18-26-40/h12-33,42,45-47H,34-37H2,1-11H3/b38-12-,39-33+/t42-,45+,46+,47-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 846.27 g/mol, XLogP of 10.80, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144993704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).