(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol

C21H36O3Si — CID 24749437

IUPAC(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
SMILESC=C[C@H](C)[C@@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H36O3Si/c1-8-17(2)20(23-15-18-12-10-9-11-13-18)14-19(22)16-24-25(6,7)21(3,4)5/h8-13,17,19-20,22H,1,14-16H2,2-7H3/t17-,19-,20+/m0/s1
InChIKeyDPKKDXRBTLYZQT-YSIASYRMSA-N
MW364.60 g/mol
LogP5.17
Rot. Bonds10

About (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol

(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol (PubChem CID 24749437) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol.

Molecular Properties

Compound Name(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
PubChem CID24749437
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
SMILESC=C[C@H](C)[C@@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H36O3Si/c1-8-17(2)20(23-15-18-12-10-9-11-13-18)14-19(22)16-24-25(6,7)21(3,4)5/h8-13,17,19-20,22H,1,14-16H2,2-7H3/t17-,19-,20+/m0/s1
InChIKeyDPKKDXRBTLYZQT-YSIASYRMSA-N
XLogP5.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.17
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

(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896
(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol
CID 101378913
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
tert-butyl-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhept-6-enoxy]-dimethylsilane
CID 11113361
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
CID 101358520

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol?
The IUPAC name of (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol (CID 24749437) is (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol.
What is the SMILES notation for (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol?
The canonical SMILES for (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol is C=C[C@H](C)[C@@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol?
The InChIKey is DPKKDXRBTLYZQT-YSIASYRMSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-8-17(2)20(23-15-18-12-10-9-11-13-18)14-19(22)16-24-25(6,7)21(3,4)5/h8-13,17,19-20,22H,1,14-16H2,2-7H3/t17-,19-,20+/m0/s1.
What are the key properties of (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol?
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol has a molecular weight of 364.60 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol is sourced from PubChem (CID 24749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).