[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C36H38O7S — CID 11801923

IUPAC[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O7S/c1-3-32-34(39-23-28-13-7-4-8-14-28)36(41-25-30-17-11-6-12-18-30)35(40-24-29-15-9-5-10-16-29)33(43-32)26-42-44(37,38)31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33+,34-,35+,36+/m0/s1
InChIKeyGJXRXLIZBFEXJV-LPMXJBPNSA-N
MW614.76 g/mol
LogP6.41
Rot. Bonds14

About [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11801923) has the molecular formula C36H38O7S and a molecular weight of 614.76 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11801923
Molecular FormulaC36H38O7S
Molecular Weight614.76 g/mol
Exact Mass614.23
IUPAC Name[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O7S/c1-3-32-34(39-23-28-13-7-4-8-14-28)36(41-25-30-17-11-6-12-18-30)35(40-24-29-15-9-5-10-16-29)33(43-32)26-42-44(37,38)31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33+,34-,35+,36+/m0/s1
InChIKeyGJXRXLIZBFEXJV-LPMXJBPNSA-N
XLogP6.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate
CID 87402049
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
[(2S,3S,5Z,8S,9S)-3-[2-(dimethylamino)-2-oxoethoxy]-9-ethyl-8-phenylmethoxy-2,3,4,7,8,9-hexahydrooxonin-2-yl]methyl 4-methylbenzenesulfonate
CID 135023005
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 171122923
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate
CID 87290316
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101130439
(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde
CID 101162056

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 11801923) is [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is C=C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GJXRXLIZBFEXJV-LPMXJBPNSA-N. The full InChI is InChI=1S/C36H38O7S/c1-3-32-34(39-23-28-13-7-4-8-14-28)36(41-25-30-17-11-6-12-18-30)35(40-24-29-15-9-5-10-16-29)33(43-32)26-42-44(37,38)31-21-19-27(2)20-22-31/h3-22,32-36H,1,23-26H2,2H3/t32-,33+,34-,35+,36+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 614.76 g/mol, XLogP of 6.41, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11801923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).