(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

C26H34O5Si — CID 72711706

IUPAC(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESC#C[C@@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@H]([C@H](O)COCc2ccc(OC)cc2)[C@@H](OC)O1
InChIInChI=1S/C26H34O5Si/c1-6-20-16-24(32(4,5)22-10-8-7-9-11-22)25(26(29-3)31-20)23(27)18-30-17-19-12-14-21(28-2)15-13-19/h1,7-15,20,23-27H,16-18H2,2-5H3/t20-,23-,24-,25+,26+/m1/s1
InChIKeyARCYLFPHRAFBHK-SWOLCGDXSA-N
MW454.64 g/mol
LogP3.57
Rot. Bonds9

About (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (PubChem CID 72711706) has the molecular formula C26H34O5Si and a molecular weight of 454.64 g/mol. Its IUPAC name is (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
PubChem CID72711706
Molecular FormulaC26H34O5Si
Molecular Weight454.64 g/mol
Exact Mass454.22
IUPAC Name(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESC#C[C@@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@H]([C@H](O)COCc2ccc(OC)cc2)[C@@H](OC)O1
InChIInChI=1S/C26H34O5Si/c1-6-20-16-24(32(4,5)22-10-8-7-9-11-22)25(26(29-3)31-20)23(27)18-30-17-19-12-14-21(28-2)15-13-19/h1,7-15,20,23-27H,16-18H2,2-5H3/t20-,23-,24-,25+,26+/m1/s1
InChIKeyARCYLFPHRAFBHK-SWOLCGDXSA-N
XLogP3.57
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The IUPAC name of (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (CID 72711706) is (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.
What is the SMILES notation for (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The canonical SMILES for (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is C#C[C@@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@H]([C@H](O)COCc2ccc(OC)cc2)[C@@H](OC)O1.
What is the InChIKey of (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The InChIKey is ARCYLFPHRAFBHK-SWOLCGDXSA-N. The full InChI is InChI=1S/C26H34O5Si/c1-6-20-16-24(32(4,5)22-10-8-7-9-11-22)25(26(29-3)31-20)23(27)18-30-17-19-12-14-21(28-2)15-13-19/h1,7-15,20,23-27H,16-18H2,2-5H3/t20-,23-,24-,25+,26+/m1/s1.
What are the key properties of (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
(1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol has a molecular weight of 454.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R,4R,6S)-4-[dimethyl(phenyl)silyl]-6-ethynyl-2-methoxyoxan-3-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is sourced from PubChem (CID 72711706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).