(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol

C41H52O5Si — CID 102089644

IUPAC(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](OCc1ccc(OC)cc1)[C@@H](O)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C41H52O5Si/c1-32(28-44-30-34-16-10-7-11-17-34)26-39(42)40(45-31-35-22-24-36(43-6)25-23-35)27-33(2)29-46-47(41(3,4)5,37-18-12-8-13-19-37)38-20-14-9-15-21-38/h7-25,32,39-40,42H,2,26-31H2,1,3-6H3/t32-,39-,40-/m0/s1
InChIKeyAFPFOFXMDZJINT-BZFOWAFMSA-N
MW652.95 g/mol
LogP7.71
Rot. Bonds18

About (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol

(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol (PubChem CID 102089644) has the molecular formula C41H52O5Si and a molecular weight of 652.95 g/mol. Its IUPAC name is (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
PubChem CID102089644
Molecular FormulaC41H52O5Si
Molecular Weight652.95 g/mol
Exact Mass652.36
IUPAC Name(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](OCc1ccc(OC)cc1)[C@@H](O)C[C@H](C)COCc1ccccc1
InChIInChI=1S/C41H52O5Si/c1-32(28-44-30-34-16-10-7-11-17-34)26-39(42)40(45-31-35-22-24-36(43-6)25-23-35)27-33(2)29-46-47(41(3,4)5,37-18-12-8-13-19-37)38-20-14-9-15-21-38/h7-25,32,39-40,42H,2,26-31H2,1,3-6H3/t32-,39-,40-/m0/s1
InChIKeyAFPFOFXMDZJINT-BZFOWAFMSA-N
XLogP7.71
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
4-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]phenol
CID 72713425
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 101483005
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol?
The IUPAC name of (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol (CID 102089644) is (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol.
What is the SMILES notation for (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol?
The canonical SMILES for (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](OCc1ccc(OC)cc1)[C@@H](O)C[C@H](C)COCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol?
The InChIKey is AFPFOFXMDZJINT-BZFOWAFMSA-N. The full InChI is InChI=1S/C41H52O5Si/c1-32(28-44-30-34-16-10-7-11-17-34)26-39(42)40(45-31-35-22-24-36(43-6)25-23-35)27-33(2)29-46-47(41(3,4)5,37-18-12-8-13-19-37)38-20-14-9-15-21-38/h7-25,32,39-40,42H,2,26-31H2,1,3-6H3/t32-,39-,40-/m0/s1.
What are the key properties of (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol?
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol has a molecular weight of 652.95 g/mol, XLogP of 7.71, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol is sourced from PubChem (CID 102089644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).