(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol

C21H38O3Si — CID 10546896

IUPAC(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
SMILESCC(C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)20(23-15-18-12-10-9-11-13-18)19(22)17(3)14-24-25(7,8)21(4,5)6/h9-13,16-17,19-20,22H,14-15H2,1-8H3/t17-,19-,20+/m1/s1
InChIKeyUFUYLTFCOACMSN-RLLQIKCJSA-N
MW366.62 g/mol
LogP5.25
Rot. Bonds9

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

(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol (PubChem CID 10546896) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
PubChem CID10546896
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
SMILESCC(C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)20(23-15-18-12-10-9-11-13-18)19(22)17(3)14-24-25(7,8)21(4,5)6/h9-13,16-17,19-20,22H,14-15H2,1-8H3/t17-,19-,20+/m1/s1
InChIKeyUFUYLTFCOACMSN-RLLQIKCJSA-N
XLogP5.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-3-phenylmethoxyheptyl] 2,2-dimethylpropanoate
CID 71513942
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(methoxymethoxy)-3-methylcyclopropyl]-2,3-bis(phenylmethoxy)butan-1-ol
CID 10437043
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-ol
CID 15280451
tert-butyl-[(2R,5S)-2-(methoxymethoxy)-5-phenylmethoxyhexoxy]-dimethylsilane
CID 42644288
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol?
The IUPAC name of (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol (CID 10546896) is (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol.
What is the SMILES notation for (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol?
The canonical SMILES for (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol is CC(C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol?
The InChIKey is UFUYLTFCOACMSN-RLLQIKCJSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-16(2)20(23-15-18-12-10-9-11-13-18)19(22)17(3)14-24-25(7,8)21(4,5)6/h9-13,16-17,19-20,22H,14-15H2,1-8H3/t17-,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol?
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol has a molecular weight of 366.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol is sourced from PubChem (CID 10546896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).