[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

C20H22O5S — CID 101410026

IUPAC[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC=C[C@@H](OCc3ccccc3)O2)cc1
InChIInChI=1S/C20H22O5S/c1-16-10-12-19(13-11-16)26(21,22)24-15-18-8-5-9-20(25-18)23-14-17-6-3-2-4-7-17/h2-7,9-13,18,20H,8,14-15H2,1H3/t18-,20-/m0/s1
InChIKeyVJLDAVWFWVMTCU-ICSRJNTNSA-N
MW374.46 g/mol
LogP3.59
Rot. Bonds7

About [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101410026) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID101410026
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC=C[C@@H](OCc3ccccc3)O2)cc1
InChIInChI=1S/C20H22O5S/c1-16-10-12-19(13-11-16)26(21,22)24-15-18-8-5-9-20(25-18)23-14-17-6-3-2-4-7-17/h2-7,9-13,18,20H,8,14-15H2,1H3/t18-,20-/m0/s1
InChIKeyVJLDAVWFWVMTCU-ICSRJNTNSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
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,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
CID 170430124
[(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
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599065
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[(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
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (CID 101410026) is [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC=C[C@@H](OCc3ccccc3)O2)cc1.
What is the InChIKey of [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VJLDAVWFWVMTCU-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22O5S/c1-16-10-12-19(13-11-16)26(21,22)24-15-18-8-5-9-20(25-18)23-14-17-6-3-2-4-7-17/h2-7,9-13,18,20H,8,14-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 374.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101410026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).