(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane

C29H34O6S — CID 102092355

IUPAC(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H34O6S/c1-22-27(32-18-23-12-6-3-7-13-23)29(34-20-25-16-10-5-11-17-25)28(26(35-22)21-36(2,30)31)33-19-24-14-8-4-9-15-24/h3-17,22,26-29H,18-21H2,1-2H3/t22-,26+,27+,28+,29+/m0/s1
InChIKeyRAKATTOHSBJKTL-UKWJTHFESA-N
MW510.65 g/mol
LogP4.57
Rot. Bonds11

About (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 102092355) has the molecular formula C29H34O6S and a molecular weight of 510.65 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
PubChem CID102092355
Molecular FormulaC29H34O6S
Molecular Weight510.65 g/mol
Exact Mass510.21
IUPAC Name(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H34O6S/c1-22-27(32-18-23-12-6-3-7-13-23)29(34-20-25-16-10-5-11-17-25)28(26(35-22)21-36(2,30)31)33-19-24-14-8-4-9-15-24/h3-17,22,26-29H,18-21H2,1-2H3/t22-,26+,27+,28+,29+/m0/s1
InChIKeyRAKATTOHSBJKTL-UKWJTHFESA-N
XLogP4.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102061085
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane (CID 102092355) is (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane is C[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is RAKATTOHSBJKTL-UKWJTHFESA-N. The full InChI is InChI=1S/C29H34O6S/c1-22-27(32-18-23-12-6-3-7-13-23)29(34-20-25-16-10-5-11-17-25)28(26(35-22)21-36(2,30)31)33-19-24-14-8-4-9-15-24/h3-17,22,26-29H,18-21H2,1-2H3/t22-,26+,27+,28+,29+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 510.65 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 102092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).