(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol

C36H50O5Si — CID 102018787

IUPAC(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol
SMILESCCC(O)C(C)(C)[C@H](/C=C/OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H50O5Si/c1-11-32(37)35(5,6)33(41-42(9,10)34(2,3)4)25-26-40-36(27-15-13-12-14-16-27,28-17-21-30(38-7)22-18-28)29-19-23-31(39-8)24-20-29/h12-26,32-33,37H,11H2,1-10H3/b26-25+/t32?,33-/m0/s1
InChIKeyXYHMNBFALXWEGZ-LMIYBADNSA-N
MW590.88 g/mol
LogP8.71
Rot. Bonds13

About (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol

(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol (PubChem CID 102018787) has the molecular formula C36H50O5Si and a molecular weight of 590.88 g/mol. Its IUPAC name is (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol.

Molecular Properties

Compound Name(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol
PubChem CID102018787
Molecular FormulaC36H50O5Si
Molecular Weight590.88 g/mol
Exact Mass590.34
IUPAC Name(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol
SMILESCCC(O)C(C)(C)[C@H](/C=C/OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H50O5Si/c1-11-32(37)35(5,6)33(41-42(9,10)34(2,3)4)25-26-40-36(27-15-13-12-14-16-27,28-17-21-30(38-7)22-18-28)29-19-23-31(39-8)24-20-29/h12-26,32-33,37H,11H2,1-10H3/b26-25+/t32?,33-/m0/s1
InChIKeyXYHMNBFALXWEGZ-LMIYBADNSA-N
XLogP8.71
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(3S,4E,6Z,8E,10S,12Z)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-10-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,8,12-tetraen-3-yl]oxy-tert-butyl-dimethylsilane
CID 175900493
[(3R,4E,6E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-chlorohepta-4,6-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 169074623
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol;methane;uranium
CID 159393710
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol
CID 57337365
(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
CID 10873547
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
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CID 11112996

Frequently Asked Questions

What is the IUPAC name of (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol?
The IUPAC name of (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol (CID 102018787) is (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol.
What is the SMILES notation for (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol?
The canonical SMILES for (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol is CCC(O)C(C)(C)[C@H](/C=C/OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol?
The InChIKey is XYHMNBFALXWEGZ-LMIYBADNSA-N. The full InChI is InChI=1S/C36H50O5Si/c1-11-32(37)35(5,6)33(41-42(9,10)34(2,3)4)25-26-40-36(27-15-13-12-14-16-27,28-17-21-30(38-7)22-18-28)29-19-23-31(39-8)24-20-29/h12-26,32-33,37H,11H2,1-10H3/b26-25+/t32?,33-/m0/s1.
What are the key properties of (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol?
(E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol has a molecular weight of 590.88 g/mol, XLogP of 8.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-7-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-3-ol is sourced from PubChem (CID 102018787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).