[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

C28H34O9S2 — CID 101172971

IUPAC[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)C(OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C28H34O9S2/c1-38(29,30)36-21-26(33-18-23-12-6-3-7-13-23)28(35-20-25-16-10-5-11-17-25)27(22-37-39(2,31)32)34-19-24-14-8-4-9-15-24/h3-17,26-28H,18-22H2,1-2H3/t26-,27-/m1/s1
InChIKeyZOQNQZNPURPWEC-KAYWLYCHSA-N
MW578.71 g/mol
LogP3.69
Rot. Bonds17

About [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (PubChem CID 101172971) has the molecular formula C28H34O9S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
PubChem CID101172971
Molecular FormulaC28H34O9S2
Molecular Weight578.71 g/mol
Exact Mass578.16
IUPAC Name[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)C(OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C28H34O9S2/c1-38(29,30)36-21-26(33-18-23-12-6-3-7-13-23)28(35-20-25-16-10-5-11-17-25)27(22-37-39(2,31)32)34-19-24-14-8-4-9-15-24/h3-17,26-28H,18-22H2,1-2H3/t26-,27-/m1/s1
InChIKeyZOQNQZNPURPWEC-KAYWLYCHSA-N
XLogP3.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate with MolForge

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Related Compounds

Tri-O-benzyl-D-galactal
CID 2734741
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
CID 25257676
Tri-O-benzyl-D-glucal
CID 11742644
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 10812251
5-Benzhydryl-4-benzyloxy-5-methyl-oxathiole 2,2-dioxide
CID 25256973
4-Benzhydryloxy-5-benzyl-5-ethyl-oxathiole 2,2-dioxide
CID 25257205
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
2,3,4-Tri-O-benzyl-L-fucopyranosyl fluoride
CID 11826245
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
1,5-Anhydro-3,4,6-tri-O-benzyl-2-deoxy-D-arabinohex-1-enitol
CID 562981
(2R,3S,4S)-3,4-Bis(benzyloxy)-2-[(benzyloxy)methyl]-3,4-dihydro-2H-pyran
CID 2724701

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The IUPAC name of [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (CID 101172971) is [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.
What is the SMILES notation for [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The canonical SMILES for [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is CS(=O)(=O)OC[C@@H](OCc1ccccc1)C(OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The InChIKey is ZOQNQZNPURPWEC-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H34O9S2/c1-38(29,30)36-21-26(33-18-23-12-6-3-7-13-23)28(35-20-25-16-10-5-11-17-25)27(22-37-39(2,31)32)34-19-24-14-8-4-9-15-24/h3-17,26-28H,18-22H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
[(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate has a molecular weight of 578.71 g/mol, XLogP of 3.69, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-methylsulfonyloxy-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is sourced from PubChem (CID 101172971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).