(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one

C24H34INO4Si — CID 11060719

IUPAC(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C/I)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H34INO4Si/c1-24(2,3)31(4,5)30-21(14-10-16-25)13-9-15-22(27)26-20(18-29-23(26)28)17-19-11-7-6-8-12-19/h6-12,15-16,20-21H,13-14,17-18H2,1-5H3/b15-9+,16-10+/t20-,21+/m0/s1
InChIKeyZUZRQTQNKWQMJS-VOEMUSBSSA-N
MW555.53 g/mol
LogP6.25
Rot. Bonds9

About (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 11060719) has the molecular formula C24H34INO4Si and a molecular weight of 555.53 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one
PubChem CID11060719
Molecular FormulaC24H34INO4Si
Molecular Weight555.53 g/mol
Exact Mass555.13
IUPAC Name(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C/I)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H34INO4Si/c1-24(2,3)31(4,5)30-21(14-10-16-25)13-9-15-22(27)26-20(18-29-23(26)28)17-19-11-7-6-8-12-19/h6-12,15-16,20-21H,13-14,17-18H2,1-5H3/b15-9+,16-10+/t20-,21+/m0/s1
InChIKeyZUZRQTQNKWQMJS-VOEMUSBSSA-N
XLogP6.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one (CID 11060719) is (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H](C/C=C/I)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is ZUZRQTQNKWQMJS-VOEMUSBSSA-N. The full InChI is InChI=1S/C24H34INO4Si/c1-24(2,3)31(4,5)30-21(14-10-16-25)13-9-15-22(27)26-20(18-29-23(26)28)17-19-11-7-6-8-12-19/h6-12,15-16,20-21H,13-14,17-18H2,1-5H3/b15-9+,16-10+/t20-,21+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 555.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2E,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodoocta-2,7-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).