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]acetic acid

C26H45BrO7Si — CID 10907976

IUPAC2-[(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]acetic acid
SMILESCO[C@@H]1C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O[C@@](CC(=O)O)(OC)C1
InChIInChI=1S/C26H45BrO7Si/c1-19(12-13-20(30-5)11-10-14-27)15-23(34-35(8,9)25(2,3)4)22-16-21(31-6)17-26(32-7,33-22)18-24(28)29/h10,12-15,20-23H,11,16-18H2,1-9H3,(H,28,29)/b13-12+,14-10+,19-15+/t20-,21-,22-,23-,26+/m1/s1
InChIKeyFYFVKPPXWCFCNK-HGFGHAIYSA-N
MW577.63 g/mol
LogP6.20
Rot. Bonds13

About 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]acetic acid

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]acetic acid (PubChem CID 10907976) has the molecular formula C26H45BrO7Si and a molecular weight of 577.63 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[(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]acetic acid
PubChem CID10907976
Molecular FormulaC26H45BrO7Si
Molecular Weight577.63 g/mol
Exact Mass576.21
IUPAC Name2-[(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]acetic acid
SMILESCO[C@@H]1C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O[C@@](CC(=O)O)(OC)C1
InChIInChI=1S/C26H45BrO7Si/c1-19(12-13-20(30-5)11-10-14-27)15-23(34-35(8,9)25(2,3)4)22-16-21(31-6)17-26(32-7,33-22)18-24(28)29/h10,12-15,20-23H,11,16-18H2,1-9H3,(H,28,29)/b13-12+,14-10+,19-15+/t20-,21-,22-,23-,26+/m1/s1
InChIKeyFYFVKPPXWCFCNK-HGFGHAIYSA-N
XLogP6.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 56.20
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 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 10907976) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is CO[C@@H]1C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O[C@@](CC(=O)O)(OC)C1.
What is the InChIKey of 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]acetic acid?
The InChIKey is FYFVKPPXWCFCNK-HGFGHAIYSA-N. The full InChI is InChI=1S/C26H45BrO7Si/c1-19(12-13-20(30-5)11-10-14-27)15-23(34-35(8,9)25(2,3)4)22-16-21(31-6)17-26(32-7,33-22)18-24(28)29/h10,12-15,20-23H,11,16-18H2,1-9H3,(H,28,29)/b13-12+,14-10+,19-15+/t20-,21-,22-,23-,26+/m1/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 577.63 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 10907976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).