(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol

C30H56O5Si2 — CID 53309488

IUPAC(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
SMILESCOc1ccc(CO[C@@H](C/C=C/CO)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H56O5Si2/c1-24(22-34-36(9,10)29(2,3)4)21-28(35-37(11,12)30(5,6)7)27(15-13-14-20-31)33-23-25-16-18-26(32-8)19-17-25/h13-14,16-19,24,27-28,31H,15,20-23H2,1-12H3/b14-13+/t24-,27+,28+/m1/s1
InChIKeyJGZICLLHVUMPPP-TUPMAURVSA-N
MW552.95 g/mol
LogP7.96
Rot. Bonds15

About (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol

(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol (PubChem CID 53309488) has the molecular formula C30H56O5Si2 and a molecular weight of 552.95 g/mol. Its IUPAC name is (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol.

Molecular Properties

Compound Name(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
PubChem CID53309488
Molecular FormulaC30H56O5Si2
Molecular Weight552.95 g/mol
Exact Mass552.37
IUPAC Name(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
SMILESCOc1ccc(CO[C@@H](C/C=C/CO)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H56O5Si2/c1-24(22-34-36(9,10)29(2,3)4)21-28(35-37(11,12)30(5,6)7)27(15-13-14-20-31)33-23-25-16-18-26(32-8)19-17-25/h13-14,16-19,24,27-28,31H,15,20-23H2,1-12H3/b14-13+/t24-,27+,28+/m1/s1
InChIKeyJGZICLLHVUMPPP-TUPMAURVSA-N
XLogP7.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
CID 15606034
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-2-en-1-ol
CID 19737479
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
CID 71490748
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311

Frequently Asked Questions

What is the IUPAC name of (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol?
The IUPAC name of (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol (CID 53309488) is (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol.
What is the SMILES notation for (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol?
The canonical SMILES for (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol is COc1ccc(CO[C@@H](C/C=C/CO)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol?
The InChIKey is JGZICLLHVUMPPP-TUPMAURVSA-N. The full InChI is InChI=1S/C30H56O5Si2/c1-24(22-34-36(9,10)29(2,3)4)21-28(35-37(11,12)30(5,6)7)27(15-13-14-20-31)33-23-25-16-18-26(32-8)19-17-25/h13-14,16-19,24,27-28,31H,15,20-23H2,1-12H3/b14-13+/t24-,27+,28+/m1/s1.
What are the key properties of (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol?
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol has a molecular weight of 552.95 g/mol, XLogP of 7.96, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol is sourced from PubChem (CID 53309488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).