[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C27H30O7S — CID 15486132

IUPAC[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1O[C@@H]1CCO[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-20-12-14-22(15-13-20)35(28,29)33-19-26-27(32-18-21-8-4-3-5-9-21)25(16-17-31-26)34-24-11-7-6-10-23(24)30-2/h3-15,25-27H,16-19H2,1-2H3/t25-,26-,27+/m1/s1
InChIKeyBOHTYCDULMZVEP-PFBJBMPXSA-N
MW498.60 g/mol
LogP4.53
Rot. Bonds10

About [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15486132) has the molecular formula C27H30O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID15486132
Molecular FormulaC27H30O7S
Molecular Weight498.60 g/mol
Exact Mass498.17
IUPAC Name[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1O[C@@H]1CCO[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-20-12-14-22(15-13-20)35(28,29)33-19-26-27(32-18-21-8-4-3-5-9-21)25(16-17-31-26)34-24-11-7-6-10-23(24)30-2/h3-15,25-27H,16-19H2,1-2H3/t25-,26-,27+/m1/s1
InChIKeyBOHTYCDULMZVEP-PFBJBMPXSA-N
XLogP4.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 15486132) is [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is COc1ccccc1O[C@@H]1CCO[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BOHTYCDULMZVEP-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H30O7S/c1-20-12-14-22(15-13-20)35(28,29)33-19-26-27(32-18-21-8-4-3-5-9-21)25(16-17-31-26)34-24-11-7-6-10-23(24)30-2/h3-15,25-27H,16-19H2,1-2H3/t25-,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 498.60 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15486132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).