[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate

C16H24O5S — CID 10496529

IUPAC[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(O)O[C@H](C)[C@@H](C)C[C@H]2C)cc1
InChIInChI=1S/C16H24O5S/c1-11-5-7-15(8-6-11)22(18,19)20-10-16(17)13(3)9-12(2)14(4)21-16/h5-8,12-14,17H,9-10H2,1-4H3/t12-,13+,14+,16-/m0/s1
InChIKeyCZHHLUDJWWROTN-NHIYQJMISA-N
MW328.43 g/mol
LogP2.47
Rot. Bonds4

About [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10496529) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10496529
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(O)O[C@H](C)[C@@H](C)C[C@H]2C)cc1
InChIInChI=1S/C16H24O5S/c1-11-5-7-15(8-6-11)22(18,19)20-10-16(17)13(3)9-12(2)14(4)21-16/h5-8,12-14,17H,9-10H2,1-4H3/t12-,13+,14+,16-/m0/s1
InChIKeyCZHHLUDJWWROTN-NHIYQJMISA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 10496529) is [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(O)O[C@H](C)[C@@H](C)C[C@H]2C)cc1.
What is the InChIKey of [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CZHHLUDJWWROTN-NHIYQJMISA-N. The full InChI is InChI=1S/C16H24O5S/c1-11-5-7-15(8-6-11)22(18,19)20-10-16(17)13(3)9-12(2)14(4)21-16/h5-8,12-14,17H,9-10H2,1-4H3/t12-,13+,14+,16-/m0/s1.
What are the key properties of [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).