(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol

C33H50O6Si — CID 11342122

IUPAC(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol
SMILESCOCO[C@@](C)(CC[C@H]1O[C@]1(C)CO)[C@H](O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O6Si/c1-26(18-19-29(35)32(5,37-25-36-7)22-20-30-33(6,24-34)39-30)21-23-38-40(31(2,3)4,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,21,29-30,34-35H,18-20,22-25H2,1-7H3/b26-21+/t29-,30-,32+,33-/m1/s1
InChIKeyGVOJZPJSLKJURU-AYTGVWFXSA-N
MW570.84 g/mol
LogP4.96
Rot. Bonds16

About (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol

(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol (PubChem CID 11342122) has the molecular formula C33H50O6Si and a molecular weight of 570.84 g/mol. Its IUPAC name is (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol.

Molecular Properties

Compound Name(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol
PubChem CID11342122
Molecular FormulaC33H50O6Si
Molecular Weight570.84 g/mol
Exact Mass570.34
IUPAC Name(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol
SMILESCOCO[C@@](C)(CC[C@H]1O[C@]1(C)CO)[C@H](O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O6Si/c1-26(18-19-29(35)32(5,37-25-36-7)22-20-30-33(6,24-34)39-30)21-23-38-40(31(2,3)4,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,21,29-30,34-35H,18-20,22-25H2,1-7H3/b26-21+/t29-,30-,32+,33-/m1/s1
InChIKeyGVOJZPJSLKJURU-AYTGVWFXSA-N
XLogP4.96
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.84
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol with MolForge

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Related Compounds

tert-butyl-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-diphenylsilane
CID 100941395
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CID 11273873
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
CID 56600016
tert-butyl-[(2E,6Z)-7-methoxy-3-methylhepta-2,6-dienoxy]-diphenylsilane
CID 10763220
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-2-en-1-ol
CID 135030069
tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
CID 10768955
4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
[(2S,3S)-3-[2-[(2S,3R)-3-[2-[(2S,3R)-3-(bromomethyl)-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 102388175
O-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl]hydroxylamine
CID 24808385

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol?
The IUPAC name of (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol (CID 11342122) is (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol.
What is the SMILES notation for (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol?
The canonical SMILES for (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol is COCO[C@@](C)(CC[C@H]1O[C@]1(C)CO)[C@H](O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol?
The InChIKey is GVOJZPJSLKJURU-AYTGVWFXSA-N. The full InChI is InChI=1S/C33H50O6Si/c1-26(18-19-29(35)32(5,37-25-36-7)22-20-30-33(6,24-34)39-30)21-23-38-40(31(2,3)4,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,21,29-30,34-35H,18-20,22-25H2,1-7H3/b26-21+/t29-,30-,32+,33-/m1/s1.
What are the key properties of (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol?
(E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol has a molecular weight of 570.84 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-(methoxymethoxy)-3,7-dimethylnon-7-en-4-ol is sourced from PubChem (CID 11342122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).