3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane

C23H36O7Si — CID 10456547

IUPAC3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC#C[Si](C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H36O7Si/c1-24-16-28-21-20(27-15-18-11-8-7-9-12-18)19(13-10-14-31(4,5)6)30-23(26-3)22(21)29-17-25-2/h7-9,11-12,19-23H,13,15-17H2,1-6H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQUMMWAIQGVEHI-ZQGJOIPISA-N
MW452.62 g/mol
LogP3.19
Rot. Bonds11

About 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane

3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane (PubChem CID 10456547) has the molecular formula C23H36O7Si and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane
PubChem CID10456547
Molecular FormulaC23H36O7Si
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC#C[Si](C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H36O7Si/c1-24-16-28-21-20(27-15-18-11-8-7-9-12-18)19(13-10-14-31(4,5)6)30-23(26-3)22(21)29-17-25-2/h7-9,11-12,19-23H,13,15-17H2,1-6H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQUMMWAIQGVEHI-ZQGJOIPISA-N
XLogP3.19
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
CID 10390158
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane
CID 11249104
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane?
The IUPAC name of 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane (CID 10456547) is 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane.
What is the SMILES notation for 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane?
The canonical SMILES for 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CC#C[Si](C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane?
The InChIKey is HQUMMWAIQGVEHI-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H36O7Si/c1-24-16-28-21-20(27-15-18-11-8-7-9-12-18)19(13-10-14-31(4,5)6)30-23(26-3)22(21)29-17-25-2/h7-9,11-12,19-23H,13,15-17H2,1-6H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane?
3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane has a molecular weight of 452.62 g/mol, XLogP of 3.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]prop-1-ynyl-trimethylsilane is sourced from PubChem (CID 10456547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).