(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol

C24H42O4Si — CID 10873547

IUPAC(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](CCO)OCc1ccc(OC)cc1
InChIInChI=1S/C24H42O4Si/c1-10-11-22(28-29(8,9)23(2,3)4)24(5,6)21(16-17-25)27-18-19-12-14-20(26-7)15-13-19/h10-15,21-22,25H,16-18H2,1-9H3/b11-10+/t21-,22+/m0/s1
InChIKeyACSYOXBWHZNMBA-MRJFECKCSA-N
MW422.68 g/mol
LogP5.96
Rot. Bonds11

About (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol

(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol (PubChem CID 10873547) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol.

Molecular Properties

Compound Name(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
PubChem CID10873547
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](CCO)OCc1ccc(OC)cc1
InChIInChI=1S/C24H42O4Si/c1-10-11-22(28-29(8,9)23(2,3)4)24(5,6)21(16-17-25)27-18-19-12-14-20(26-7)15-13-19/h10-15,21-22,25H,16-18H2,1-9H3/b11-10+/t21-,22+/m0/s1
InChIKeyACSYOXBWHZNMBA-MRJFECKCSA-N
XLogP5.96
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(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
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
CID 14378941
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butan-1-ol
CID 11619962
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
CID 102142229
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol?
The IUPAC name of (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol (CID 10873547) is (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol.
What is the SMILES notation for (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol?
The canonical SMILES for (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](CCO)OCc1ccc(OC)cc1.
What is the InChIKey of (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol?
The InChIKey is ACSYOXBWHZNMBA-MRJFECKCSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-10-11-22(28-29(8,9)23(2,3)4)24(5,6)21(16-17-25)27-18-19-12-14-20(26-7)15-13-19/h10-15,21-22,25H,16-18H2,1-9H3/b11-10+/t21-,22+/m0/s1.
What are the key properties of (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol?
(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol has a molecular weight of 422.68 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol is sourced from PubChem (CID 10873547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).