(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol

C36H52O4Si — CID 101267153

IUPAC(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
SMILESC[C@@H](CCO)C[C@H](C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C36H52O4Si/c1-29(22-23-37)24-30(2)25-31(3)35(39-28-38-26-32-16-10-7-11-17-32)27-40-41(36(4,5)6,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,29-31,35,37H,22-28H2,1-6H3/t29-,30-,31-,35+/m0/s1
InChIKeyNWZKIRQHSBBSIL-WYODCFETSA-N
MW576.89 g/mol
LogP7.19
Rot. Bonds17

About (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol

(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol (PubChem CID 101267153) has the molecular formula C36H52O4Si and a molecular weight of 576.89 g/mol. Its IUPAC name is (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol.

Molecular Properties

Compound Name(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
PubChem CID101267153
Molecular FormulaC36H52O4Si
Molecular Weight576.89 g/mol
Exact Mass576.36
IUPAC Name(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
SMILESC[C@@H](CCO)C[C@H](C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
InChIInChI=1S/C36H52O4Si/c1-29(22-23-37)24-30(2)25-31(3)35(39-28-38-26-32-16-10-7-11-17-32)27-40-41(36(4,5)6,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,29-31,35,37H,22-28H2,1-6H3/t29-,30-,31-,35+/m0/s1
InChIKeyNWZKIRQHSBBSIL-WYODCFETSA-N
XLogP7.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971
(2R,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 132558516
(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
CID 11038911
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol?
The IUPAC name of (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol (CID 101267153) is (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol.
What is the SMILES notation for (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol?
The canonical SMILES for (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol is C[C@@H](CCO)C[C@H](C)C[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.
What is the InChIKey of (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol?
The InChIKey is NWZKIRQHSBBSIL-WYODCFETSA-N. The full InChI is InChI=1S/C36H52O4Si/c1-29(22-23-37)24-30(2)25-31(3)35(39-28-38-26-32-16-10-7-11-17-32)27-40-41(36(4,5)6,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,29-31,35,37H,22-28H2,1-6H3/t29-,30-,31-,35+/m0/s1.
What are the key properties of (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol?
(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol has a molecular weight of 576.89 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol is sourced from PubChem (CID 101267153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).