(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol

C38H48O8Si — CID 102101367

IUPAC(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
SMILESCOCOc1cc(OCc2ccccc2)c(C[C@H](O)[C@@H](O)c2ccc(OCc3ccccc3)c(OC)c2)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C38H48O8Si/c1-38(2,3)47(6,7)46-35-22-30(45-26-41-4)21-34(44-25-28-16-12-9-13-17-28)31(35)23-32(39)37(40)29-18-19-33(36(20-29)42-5)43-24-27-14-10-8-11-15-27/h8-22,32,37,39-40H,23-26H2,1-7H3/t32-,37-/m0/s1
InChIKeyYVCZOIXJTIKNDD-OCZFFWILSA-N
MW660.88 g/mol
LogP7.86
Rot. Bonds16

About (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol

(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol (PubChem CID 102101367) has the molecular formula C38H48O8Si and a molecular weight of 660.88 g/mol. Its IUPAC name is (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
PubChem CID102101367
Molecular FormulaC38H48O8Si
Molecular Weight660.88 g/mol
Exact Mass660.31
IUPAC Name(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
SMILESCOCOc1cc(OCc2ccccc2)c(C[C@H](O)[C@@H](O)c2ccc(OCc3ccccc3)c(OC)c2)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C38H48O8Si/c1-38(2,3)47(6,7)46-35-22-30(45-26-41-4)21-34(44-25-28-16-12-9-13-17-28)31(35)23-32(39)37(40)29-18-19-33(36(20-29)42-5)43-24-27-14-10-8-11-15-27/h8-22,32,37,39-40H,23-26H2,1-7H3/t32-,37-/m0/s1
InChIKeyYVCZOIXJTIKNDD-OCZFFWILSA-N
XLogP7.86
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 71251680
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11387547
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(1R,2R)-3-[2,4-dimethoxy-6-(methoxymethoxy)phenyl]-1-(3-methoxyphenyl)propane-1,2-diol
CID 10714660
(2R,3S,4S)-1,4-bis[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-2,3-dimethylbutane-1,4-diol
CID 163284430
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
tert-butyl-[4-[(E)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 89404905
tert-butyl-[4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 123893519
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The IUPAC name of (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol (CID 102101367) is (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The canonical SMILES for (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol is COCOc1cc(OCc2ccccc2)c(C[C@H](O)[C@@H](O)c2ccc(OCc3ccccc3)c(OC)c2)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The InChIKey is YVCZOIXJTIKNDD-OCZFFWILSA-N. The full InChI is InChI=1S/C38H48O8Si/c1-38(2,3)47(6,7)46-35-22-30(45-26-41-4)21-34(44-25-28-16-12-9-13-17-28)31(35)23-32(39)37(40)29-18-19-33(36(20-29)42-5)43-24-27-14-10-8-11-15-27/h8-22,32,37,39-40H,23-26H2,1-7H3/t32-,37-/m0/s1.
What are the key properties of (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol has a molecular weight of 660.88 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 102101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).