(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol

C22H38O3Si — CID 101339682

IUPAC(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
SMILESC/C(=C\[C@@H](O)[C@@H](C)COCc1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-18(13-14-25-26(6,7)22(3,4)5)15-21(23)19(2)16-24-17-20-11-9-8-10-12-20/h8-12,15,19,21,23H,13-14,16-17H2,1-7H3/b18-15+/t19-,21+/m0/s1
InChIKeyHUCSTWDHELXVRK-NRVMGWDTSA-N
MW378.63 g/mol
LogP5.56
Rot. Bonds10

About (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol

(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol (PubChem CID 101339682) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
PubChem CID101339682
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
SMILESC/C(=C\[C@@H](O)[C@@H](C)COCc1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-18(13-14-25-26(6,7)22(3,4)5)15-21(23)19(2)16-24-17-20-11-9-8-10-12-20/h8-12,15,19,21,23H,13-14,16-17H2,1-7H3/b18-15+/t19-,21+/m0/s1
InChIKeyHUCSTWDHELXVRK-NRVMGWDTSA-N
XLogP5.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
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

(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
CID 101339681
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(E,2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxyhex-4-ene-2,3-diol
CID 11348751
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
CID 46180290
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol?
The IUPAC name of (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol (CID 101339682) is (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol is C/C(=C\[C@@H](O)[C@@H](C)COCc1ccccc1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol?
The InChIKey is HUCSTWDHELXVRK-NRVMGWDTSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-18(13-14-25-26(6,7)22(3,4)5)15-21(23)19(2)16-24-17-20-11-9-8-10-12-20/h8-12,15,19,21,23H,13-14,16-17H2,1-7H3/b18-15+/t19-,21+/m0/s1.
What are the key properties of (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol?
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol has a molecular weight of 378.63 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol is sourced from PubChem (CID 101339682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).