[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate

C22H26O4S — CID 134928860

IUPAC[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@H]2C=CC[C@H](Cc3ccccc3)O2)c(C)c1
InChIInChI=1S/C22H26O4S/c1-16-12-17(2)22(18(3)13-16)27(23,24)25-15-21-11-7-10-20(26-21)14-19-8-5-4-6-9-19/h4-9,11-13,20-21H,10,14-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyBTFDVWBHTQPEQO-NHCUHLMSSA-N
MW386.51 g/mol
LogP4.27
Rot. Bonds6

About [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate

[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 134928860) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate
PubChem CID134928860
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@H]2C=CC[C@H](Cc3ccccc3)O2)c(C)c1
InChIInChI=1S/C22H26O4S/c1-16-12-17(2)22(18(3)13-16)27(23,24)25-15-21-11-7-10-20(26-21)14-19-8-5-4-6-9-19/h4-9,11-13,20-21H,10,14-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyBTFDVWBHTQPEQO-NHCUHLMSSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6R)-2-benzyl-6-(methoxymethyl)-3,6-dihydro-2H-pyran
CID 134930571
(2S,6R)-6-benzyl-2-ethyl-3,6-dihydro-2H-pyran
CID 56837491
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
(2S,6R)-6-[(4-bromophenyl)methyl]-2-(2-phenylethyl)-3,6-dihydro-2H-pyran
CID 56837860
diphenyl-(2,4,6-trimethylphenyl)sulfonylphosphane
CID 11003128
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15-bis(hydroxymethyl)-20,25,30-tris[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10011805
2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
CID 110643844
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289
2-[(2R,6R)-2-(3-phenylmethoxypropyl)-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 10588392

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate (CID 134928860) is [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC[C@H]2C=CC[C@H](Cc3ccccc3)O2)c(C)c1.
What is the InChIKey of [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is BTFDVWBHTQPEQO-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26O4S/c1-16-12-17(2)22(18(3)13-16)27(23,24)25-15-21-11-7-10-20(26-21)14-19-8-5-4-6-9-19/h4-9,11-13,20-21H,10,14-15H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate?
[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 386.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 134928860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).