ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate

C28H49BrO7Si — CID 11028423

IUPACethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C28H49BrO7Si/c1-11-34-26(30)20-28(33-8)19-23(32-7)18-24(35-28)25(36-37(9,10)27(3,4)5)17-21(2)14-15-22(31-6)13-12-16-29/h12,14-17,22-25H,11,13,18-20H2,1-10H3/b15-14+,16-12+,21-17+/t22-,23-,24-,25-,28+/m1/s1
InChIKeyGRXQENCHVLJEIJ-CDKYRECQSA-N
MW605.68 g/mol
LogP6.68
Rot. Bonds14

About ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate

ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate (PubChem CID 11028423) has the molecular formula C28H49BrO7Si and a molecular weight of 605.68 g/mol. Its IUPAC name is ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate
PubChem CID11028423
Molecular FormulaC28H49BrO7Si
Molecular Weight605.68 g/mol
Exact Mass604.24
IUPAC Nameethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C28H49BrO7Si/c1-11-34-26(30)20-28(33-8)19-23(32-7)18-24(35-28)25(36-37(9,10)27(3,4)5)17-21(2)14-15-22(31-6)13-12-16-29/h12,14-17,22-25H,11,13,18-20H2,1-10H3/b15-14+,16-12+,21-17+/t22-,23-,24-,25-,28+/m1/s1
InChIKeyGRXQENCHVLJEIJ-CDKYRECQSA-N
XLogP6.68
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate (CID 11028423) is ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate is CCOC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?
The InChIKey is GRXQENCHVLJEIJ-CDKYRECQSA-N. The full InChI is InChI=1S/C28H49BrO7Si/c1-11-34-26(30)20-28(33-8)19-23(32-7)18-24(35-28)25(36-37(9,10)27(3,4)5)17-21(2)14-15-22(31-6)13-12-16-29/h12,14-17,22-25H,11,13,18-20H2,1-10H3/b15-14+,16-12+,21-17+/t22-,23-,24-,25-,28+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?
ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate has a molecular weight of 605.68 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate is sourced from PubChem (CID 11028423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).