[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

C16H20O5S — CID 71818668

IUPAC[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@@H]1C=C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H20O5S/c1-3-4-13-7-10-15(17)16(21-13)11-20-22(18,19)14-8-5-12(2)6-9-14/h3,5-10,13,15-17H,1,4,11H2,2H3/t13-,15+,16-/m1/s1
InChIKeyCFGTVSJEMYJLCZ-VNQPRFMTSA-N
MW324.40 g/mol
LogP1.96
Rot. Bonds6

About [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 71818668) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID71818668
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESC=CC[C@@H]1C=C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H20O5S/c1-3-4-13-7-10-15(17)16(21-13)11-20-22(18,19)14-8-5-12(2)6-9-14/h3,5-10,13,15-17H,1,4,11H2,2H3/t13-,15+,16-/m1/s1
InChIKeyCFGTVSJEMYJLCZ-VNQPRFMTSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(3S,6R)-6-(4-acetamidophenoxy)-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 58061929
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10949737
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (CID 71818668) is [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is C=CC[C@@H]1C=C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CFGTVSJEMYJLCZ-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H20O5S/c1-3-4-13-7-10-15(17)16(21-13)11-20-22(18,19)14-8-5-12(2)6-9-14/h3,5-10,13,15-17H,1,4,11H2,2H3/t13-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 324.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-hydroxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71818668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).