(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol

C31H52O3Si2 — CID 54753539

IUPAC(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)CCCO)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H52O3Si2/c1-9-35(10-2,11-3)34-30(26(4)19-18-24-32)27(5)25-33-36(31(6,7)8,28-20-14-12-15-21-28)29-22-16-13-17-23-29/h12-17,20-23,26-27,30,32H,9-11,18-19,24-25H2,1-8H3/t26-,27-,30-/m0/s1
InChIKeyZYYVYLTZCLSEIU-VWYPKUQYSA-N
MW528.93 g/mol
LogP7.00
Rot. Bonds15

About (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol

(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol (PubChem CID 54753539) has the molecular formula C31H52O3Si2 and a molecular weight of 528.93 g/mol. Its IUPAC name is (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol.

Molecular Properties

Compound Name(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol
PubChem CID54753539
Molecular FormulaC31H52O3Si2
Molecular Weight528.93 g/mol
Exact Mass528.35
IUPAC Name(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)CCCO)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H52O3Si2/c1-9-35(10-2,11-3)34-30(26(4)19-18-24-32)27(5)25-33-36(31(6,7)8,28-20-14-12-15-21-28)29-22-16-13-17-23-29/h12-17,20-23,26-27,30,32H,9-11,18-19,24-25H2,1-8H3/t26-,27-,30-/m0/s1
InChIKeyZYYVYLTZCLSEIU-VWYPKUQYSA-N
XLogP7.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 57.00
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

(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
(5R,6S,7R,8S,9S,10R)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,6,8,10-tetramethyl-7-triethylsilyloxyundecan-3-one
CID 23246877
(2R,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 132558516
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-6-methylheptan-1-ol
CID 71504117
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]hexane-1,6-diol
CID 154423315
[(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-triethylsilyloxypentyl] 2,2-dimethylpropanoate
CID 10030936
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol?
The IUPAC name of (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol (CID 54753539) is (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol.
What is the SMILES notation for (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol?
The canonical SMILES for (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol is CC[Si](CC)(CC)O[C@@H]([C@@H](C)CCCO)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol?
The InChIKey is ZYYVYLTZCLSEIU-VWYPKUQYSA-N. The full InChI is InChI=1S/C31H52O3Si2/c1-9-35(10-2,11-3)34-30(26(4)19-18-24-32)27(5)25-33-36(31(6,7)8,28-20-14-12-15-21-28)29-22-16-13-17-23-29/h12-17,20-23,26-27,30,32H,9-11,18-19,24-25H2,1-8H3/t26-,27-,30-/m0/s1.
What are the key properties of (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol?
(4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol has a molecular weight of 528.93 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-triethylsilyloxyheptan-1-ol is sourced from PubChem (CID 54753539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).