(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol

C31H42O4Si — CID 134841075

IUPAC(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol
SMILESC[C@H](C[C@@H](C[C@@H](O)CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H42O4Si/c1-25(34-24-26-14-8-5-9-15-26)22-28(23-27(33)20-21-32)35-36(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,25,27-28,32-33H,20-24H2,1-4H3/t25-,27+,28+/m1/s1
InChIKeyYESYKSLMNPFOAB-PKXQUSJVSA-N
MW506.76 g/mol
LogP5.06
Rot. Bonds13

About (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol

(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol (PubChem CID 134841075) has the molecular formula C31H42O4Si and a molecular weight of 506.76 g/mol. Its IUPAC name is (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol.

Molecular Properties

Compound Name(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol
PubChem CID134841075
Molecular FormulaC31H42O4Si
Molecular Weight506.76 g/mol
Exact Mass506.29
IUPAC Name(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol
SMILESC[C@H](C[C@@H](C[C@@H](O)CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H42O4Si/c1-25(34-24-26-14-8-5-9-15-26)22-28(23-27(33)20-21-32)35-36(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,25,27-28,32-33H,20-24H2,1-4H3/t25-,27+,28+/m1/s1
InChIKeyYESYKSLMNPFOAB-PKXQUSJVSA-N
XLogP5.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[tert-butyl(diphenyl)silyl]oxypentane-1,4-diol
CID 15409689
tert-butyl-diphenyl-[(2S,4R)-1-[(4S)-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxypentan-2-yl]oxysilane
CID 134841074
(2S,4R)-2-[tert-butyl(diphenyl)silyl]oxynon-8-en-4-ol
CID 10992951
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
(5S)-3-benzyl-5-phenylmethoxyhexan-1-ol
CID 147439182
tert-butyl-(1-iodopentan-3-yloxy)-diphenylsilane
CID 11080903
(2R,3S,4S,5R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexanedial
CID 102478524
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylpentanenitrile
CID 50901805
(2S,3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecane-1,2-diol
CID 57408223
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol?
The IUPAC name of (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol (CID 134841075) is (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol.
What is the SMILES notation for (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol?
The canonical SMILES for (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol is C[C@H](C[C@@H](C[C@@H](O)CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol?
The InChIKey is YESYKSLMNPFOAB-PKXQUSJVSA-N. The full InChI is InChI=1S/C31H42O4Si/c1-25(34-24-26-14-8-5-9-15-26)22-28(23-27(33)20-21-32)35-36(31(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,25,27-28,32-33H,20-24H2,1-4H3/t25-,27+,28+/m1/s1.
What are the key properties of (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol?
(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol has a molecular weight of 506.76 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol is sourced from PubChem (CID 134841075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).