[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate

C28H32O6S — CID 102509147

IUPAC[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H32O6S/c1-3-26(32-20-24-15-9-5-10-16-24)28(33-21-25-17-11-6-12-18-25)27(34-35(2,29)30)22-31-19-23-13-7-4-8-14-23/h3-18,26-28H,1,19-22H2,2H3/t26-,27+,28+/m0/s1
InChIKeyXSQOLJJRESVNLR-UPRLRBBYSA-N
MW496.63 g/mol
LogP4.90
Rot. Bonds15

About [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate

[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate (PubChem CID 102509147) has the molecular formula C28H32O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
PubChem CID102509147
Molecular FormulaC28H32O6S
Molecular Weight496.63 g/mol
Exact Mass496.19
IUPAC Name[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H32O6S/c1-3-26(32-20-24-15-9-5-10-16-24)28(33-21-25-17-11-6-12-18-25)27(34-35(2,29)30)22-31-19-23-13-7-4-8-14-23/h3-18,26-28H,1,19-22H2,2H3/t26-,27+,28+/m0/s1
InChIKeyXSQOLJJRESVNLR-UPRLRBBYSA-N
XLogP4.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
[(2S,3S,4R,5E)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 177465861
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25207922
[(2R,3R,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25209944
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate (CID 102509147) is [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate is C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate?
The InChIKey is XSQOLJJRESVNLR-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H32O6S/c1-3-26(32-20-24-15-9-5-10-16-24)28(33-21-25-17-11-6-12-18-25)27(34-35(2,29)30)22-31-19-23-13-7-4-8-14-23/h3-18,26-28H,1,19-22H2,2H3/t26-,27+,28+/m0/s1.
What are the key properties of [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate?
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate has a molecular weight of 496.63 g/mol, XLogP of 4.90, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate is sourced from PubChem (CID 102509147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).