(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one

C41H54Br2O6Si — CID 11600334

IUPAC(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
SMILESCOc1ccc(CO[C@H](CC(=O)C[C@@H](O)C[C@H]2CCC[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@@H](C)C=C(Br)Br)cc1
InChIInChI=1S/C41H54Br2O6Si/c1-30(25-40(42)43)39(47-29-31-19-21-34(46-5)22-20-31)28-33(45)26-32(44)27-36-14-12-13-35(49-36)23-24-48-50(41(2,3)4,37-15-8-6-9-16-37)38-17-10-7-11-18-38/h6-11,15-22,25,30,32,35-36,39,44H,12-14,23-24,26-29H2,1-5H3/t30-,32+,35+,36+,39+/m0/s1
InChIKeyPKSKBESSFWDODT-OPOLDFOZSA-N
MW830.77 g/mol
LogP8.85
Rot. Bonds18

About (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one

(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one (PubChem CID 11600334) has the molecular formula C41H54Br2O6Si and a molecular weight of 830.77 g/mol. Its IUPAC name is (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one.

Molecular Properties

Compound Name(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
PubChem CID11600334
Molecular FormulaC41H54Br2O6Si
Molecular Weight830.77 g/mol
Exact Mass828.21
IUPAC Name(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
SMILESCOc1ccc(CO[C@H](CC(=O)C[C@@H](O)C[C@H]2CCC[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@@H](C)C=C(Br)Br)cc1
InChIInChI=1S/C41H54Br2O6Si/c1-30(25-40(42)43)39(47-29-31-19-21-34(46-5)22-20-31)28-33(45)26-32(44)27-36-14-12-13-35(49-36)23-24-48-50(41(2,3)4,37-15-8-6-9-16-37)38-17-10-7-11-18-38/h6-11,15-22,25,30,32,35-36,39,44H,12-14,23-24,26-29H2,1-5H3/t30-,32+,35+,36+,39+/m0/s1
InChIKeyPKSKBESSFWDODT-OPOLDFOZSA-N
XLogP8.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.77
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one with MolForge

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Related Compounds

tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
CID 46176772
(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
CID 102082589
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714
tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane
CID 101214465
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
CID 102082591
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one?
The IUPAC name of (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one (CID 11600334) is (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one.
What is the SMILES notation for (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one?
The canonical SMILES for (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one is COc1ccc(CO[C@H](CC(=O)C[C@@H](O)C[C@H]2CCC[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)[C@@H](C)C=C(Br)Br)cc1.
What is the InChIKey of (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one?
The InChIKey is PKSKBESSFWDODT-OPOLDFOZSA-N. The full InChI is InChI=1S/C41H54Br2O6Si/c1-30(25-40(42)43)39(47-29-31-19-21-34(46-5)22-20-31)28-33(45)26-32(44)27-36-14-12-13-35(49-36)23-24-48-50(41(2,3)4,37-15-8-6-9-16-37)38-17-10-7-11-18-38/h6-11,15-22,25,30,32,35-36,39,44H,12-14,23-24,26-29H2,1-5H3/t30-,32+,35+,36+,39+/m0/s1.
What are the key properties of (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one?
(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one has a molecular weight of 830.77 g/mol, XLogP of 8.85, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one is sourced from PubChem (CID 11600334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).