(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol

C31H40O3Si — CID 71490044

IUPAC(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
SMILESC[C@H](/C=C/[C@@H](O)c1ccccc1)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O3Si/c1-24(21-22-29(32)26-15-9-6-10-16-26)30(33)25(2)23-34-35(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-22,24-25,29-30,32-33H,23H2,1-5H3/b22-21+/t24-,25+,29-,30-/m1/s1
InChIKeyCZIZFNTWOVTNEY-BWAVMFFQSA-N
MW488.74 g/mol
LogP5.49
Rot. Bonds10

About (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol

(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol (PubChem CID 71490044) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
PubChem CID71490044
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
SMILESC[C@H](/C=C/[C@@H](O)c1ccccc1)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H40O3Si/c1-24(21-22-29(32)26-15-9-6-10-16-26)30(33)25(2)23-34-35(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-22,24-25,29-30,32-33H,23H2,1-5H3/b22-21+/t24-,25+,29-,30-/m1/s1
InChIKeyCZIZFNTWOVTNEY-BWAVMFFQSA-N
XLogP5.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
(2R,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
CID 101020089
(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
CID 10549448
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
CID 135008819

Frequently Asked Questions

What is the IUPAC name of (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol?
The IUPAC name of (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol (CID 71490044) is (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol.
What is the SMILES notation for (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol?
The canonical SMILES for (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol is C[C@H](/C=C/[C@@H](O)c1ccccc1)[C@@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol?
The InChIKey is CZIZFNTWOVTNEY-BWAVMFFQSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-24(21-22-29(32)26-15-9-6-10-16-26)30(33)25(2)23-34-35(31(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-22,24-25,29-30,32-33H,23H2,1-5H3/b22-21+/t24-,25+,29-,30-/m1/s1.
What are the key properties of (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol?
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol has a molecular weight of 488.74 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol is sourced from PubChem (CID 71490044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).