(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one

C38H55NO6Si — CID 138976943

IUPAC(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(C)=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C38H55NO6Si/c1-10-33(36(41)39-32(26-44-37(39)42)24-30-17-13-11-14-18-30)35(40)28(3)23-27(2)21-22-34(45-46(8,9)38(5,6)7)29(4)43-25-31-19-15-12-16-20-31/h11-21,23,29,32-35,40H,10,22,24-26H2,1-9H3/b27-21+,28-23+/t29-,32+,33+,34-,35-/m0/s1
InChIKeyKBSRPOAKYGAMNT-LXVQCFIRSA-N
MW649.95 g/mol
LogP8.24
Rot. Bonds15

About (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 138976943) has the molecular formula C38H55NO6Si and a molecular weight of 649.95 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one
PubChem CID138976943
Molecular FormulaC38H55NO6Si
Molecular Weight649.95 g/mol
Exact Mass649.38
IUPAC Name(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(C)=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C38H55NO6Si/c1-10-33(36(41)39-32(26-44-37(39)42)24-30-17-13-11-14-18-30)35(40)28(3)23-27(2)21-22-34(45-46(8,9)38(5,6)7)29(4)43-25-31-19-15-12-16-20-31/h11-21,23,29,32-35,40H,10,22,24-26H2,1-9H3/b27-21+,28-23+/t29-,32+,33+,34-,35-/m0/s1
InChIKeyKBSRPOAKYGAMNT-LXVQCFIRSA-N
XLogP8.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.95
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one (CID 138976943) is (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one is CC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(C)=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OCc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is KBSRPOAKYGAMNT-LXVQCFIRSA-N. The full InChI is InChI=1S/C38H55NO6Si/c1-10-33(36(41)39-32(26-44-37(39)42)24-30-17-13-11-14-18-30)35(40)28(3)23-27(2)21-22-34(45-46(8,9)38(5,6)7)29(4)43-25-31-19-15-12-16-20-31/h11-21,23,29,32-35,40H,10,22,24-26H2,1-9H3/b27-21+,28-23+/t29-,32+,33+,34-,35-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 649.95 g/mol, XLogP of 8.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138976943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).