(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol

C24H42O4Si — CID 14526006

IUPAC(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
SMILESCOc1ccc(COC[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H42O4Si/c1-18(15-27-17-21-10-12-22(26-7)13-11-21)14-19(2)23(25)20(3)16-28-29(8,9)24(4,5)6/h10-14,18,20,23,25H,15-17H2,1-9H3/b19-14+/t18-,20+,23+/m1/s1
InChIKeyIHOJJFRRMHZEAH-HPTINBIYSA-N
MW422.68 g/mol
LogP5.81
Rot. Bonds11

About (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol

(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol (PubChem CID 14526006) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
PubChem CID14526006
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
SMILESCOc1ccc(COC[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H42O4Si/c1-18(15-27-17-21-10-12-22(26-7)13-11-21)14-19(2)23(25)20(3)16-28-29(8,9)24(4,5)6/h10-14,18,20,23,25H,15-17H2,1-9H3/b19-14+/t18-,20+,23+/m1/s1
InChIKeyIHOJJFRRMHZEAH-HPTINBIYSA-N
XLogP5.81
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 ≤ 55.81
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

(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
tert-butyl-[(2S,3R,4E,7R)-3-methoxy-7-(4-methoxyphenoxy)-2,5-dimethylnona-4,8-dienoxy]-dimethylsilane
CID 11189745
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(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
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol?
The IUPAC name of (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol (CID 14526006) is (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol?
The canonical SMILES for (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol is COc1ccc(COC[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol?
The InChIKey is IHOJJFRRMHZEAH-HPTINBIYSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-18(15-27-17-21-10-12-22(26-7)13-11-21)14-19(2)23(25)20(3)16-28-29(8,9)24(4,5)6/h10-14,18,20,23,25H,15-17H2,1-9H3/b19-14+/t18-,20+,23+/m1/s1.
What are the key properties of (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol?
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol has a molecular weight of 422.68 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol is sourced from PubChem (CID 14526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).