(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C32H38O5S2 — CID 11478607

IUPAC(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](CC2SCCCS2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O5S2/c1-33-32-31(36-23-26-16-9-4-10-17-26)30(35-22-25-14-7-3-8-15-25)29(34-21-24-12-5-2-6-13-24)27(37-32)20-28-38-18-11-19-39-28/h2-10,12-17,27-32H,11,18-23H2,1H3/t27-,29-,30+,31+,32+/m1/s1
InChIKeyYBXVLTYKHYIUSC-AIXQGADWSA-N
MW566.79 g/mol
LogP6.70
Rot. Bonds12

About (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11478607) has the molecular formula C32H38O5S2 and a molecular weight of 566.79 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID11478607
Molecular FormulaC32H38O5S2
Molecular Weight566.79 g/mol
Exact Mass566.22
IUPAC Name(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](CC2SCCCS2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O5S2/c1-33-32-31(36-23-26-16-9-4-10-17-26)30(35-22-25-14-7-3-8-15-25)29(34-21-24-12-5-2-6-13-24)27(37-32)20-28-38-18-11-19-39-28/h2-10,12-17,27-32H,11,18-23H2,1H3/t27-,29-,30+,31+,32+/m1/s1
InChIKeyYBXVLTYKHYIUSC-AIXQGADWSA-N
XLogP6.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
CID 10390158
(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
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(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
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
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
[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide
CID 11170375

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 11478607) is (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is CO[C@H]1O[C@H](CC2SCCCS2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is YBXVLTYKHYIUSC-AIXQGADWSA-N. The full InChI is InChI=1S/C32H38O5S2/c1-33-32-31(36-23-26-16-9-4-10-17-26)30(35-22-25-14-7-3-8-15-25)29(34-21-24-12-5-2-6-13-24)27(37-32)20-28-38-18-11-19-39-28/h2-10,12-17,27-32H,11,18-23H2,1H3/t27-,29-,30+,31+,32+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
(2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 566.79 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).