(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one

C23H39BrO5Si — CID 11179615

IUPAC(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H39BrO5Si/c1-17(11-12-18(26-5)10-9-13-24)14-21(29-30(7,8)23(2,3)4)20-15-19(27-6)16-22(25)28-20/h9,11-14,18-21H,10,15-16H2,1-8H3/b12-11+,13-9+,17-14+/t18-,19-,20-,21-/m1/s1
InChIKeyVWUDMFMZAPSSGD-WLOHCCKZSA-N
MW503.55 g/mol
LogP5.91
Rot. Bonds10

About (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one

(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one (PubChem CID 11179615) has the molecular formula C23H39BrO5Si and a molecular weight of 503.55 g/mol. Its IUPAC name is (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
PubChem CID11179615
Molecular FormulaC23H39BrO5Si
Molecular Weight503.55 g/mol
Exact Mass502.18
IUPAC Name(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H39BrO5Si/c1-17(11-12-18(26-5)10-9-13-24)14-21(29-30(7,8)23(2,3)4)20-15-19(27-6)16-22(25)28-20/h9,11-14,18-21H,10,15-16H2,1-8H3/b12-11+,13-9+,17-14+/t18-,19-,20-,21-/m1/s1
InChIKeyVWUDMFMZAPSSGD-WLOHCCKZSA-N
XLogP5.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one (CID 11179615) is (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one is CO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The InChIKey is VWUDMFMZAPSSGD-WLOHCCKZSA-N. The full InChI is InChI=1S/C23H39BrO5Si/c1-17(11-12-18(26-5)10-9-13-24)14-21(29-30(7,8)23(2,3)4)20-15-19(27-6)16-22(25)28-20/h9,11-14,18-21H,10,15-16H2,1-8H3/b12-11+,13-9+,17-14+/t18-,19-,20-,21-/m1/s1.
What are the key properties of (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one has a molecular weight of 503.55 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one is sourced from PubChem (CID 11179615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).