[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate

C22H28O8S2 — CID 134840013

IUPAC[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
SMILESC=C(COS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C22H28O8S2/c1-18(14-29-31(2,23)24)22(28-16-20-12-8-5-9-13-20)21(17-30-32(3,25)26)27-15-19-10-6-4-7-11-19/h4-13,21-22H,1,14-17H2,2-3H3/t21-,22-/m1/s1
InChIKeyVDVKQBVJKHKYBR-FGZHOGPDSA-N
MW484.59 g/mol
LogP2.67
Rot. Bonds14

About [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate

[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate (PubChem CID 134840013) has the molecular formula C22H28O8S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
PubChem CID134840013
Molecular FormulaC22H28O8S2
Molecular Weight484.59 g/mol
Exact Mass484.12
IUPAC Name[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
SMILESC=C(COS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C22H28O8S2/c1-18(14-29-31(2,23)24)22(28-16-20-12-8-5-9-13-20)21(17-30-32(3,25)26)27-15-19-10-6-4-7-11-19/h4-13,21-22H,1,14-17H2,2-3H3/t21-,22-/m1/s1
InChIKeyVDVKQBVJKHKYBR-FGZHOGPDSA-N
XLogP2.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
benzyl methanesulfonate;formaldehyde
CID 175233269
[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
CID 11842784
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
benzyl hydroxy sulfate
CID 174960485
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 134877469

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate?
The IUPAC name of [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate (CID 134840013) is [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate?
The canonical SMILES for [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate is C=C(COS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate?
The InChIKey is VDVKQBVJKHKYBR-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28O8S2/c1-18(14-29-31(2,23)24)22(28-16-20-12-8-5-9-13-20)21(17-30-32(3,25)26)27-15-19-10-6-4-7-11-19/h4-13,21-22H,1,14-17H2,2-3H3/t21-,22-/m1/s1.
What are the key properties of [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate?
[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate has a molecular weight of 484.59 g/mol, XLogP of 2.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate is sourced from PubChem (CID 134840013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).