[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C21H34O7S — CID 71614744

IUPAC[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H34O7S/c1-3-4-5-6-7-8-13-26-20-14-18(22)21(23)19(28-20)15-27-29(24,25)17-11-9-16(2)10-12-17/h9-12,18-23H,3-8,13-15H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyCFEHLRNNLZUPNA-CGXNFDGLSA-N
MW430.56 g/mol
LogP2.91
Rot. Bonds12

About [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 71614744) has the molecular formula C21H34O7S and a molecular weight of 430.56 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID71614744
Molecular FormulaC21H34O7S
Molecular Weight430.56 g/mol
Exact Mass430.20
IUPAC Name[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H34O7S/c1-3-4-5-6-7-8-13-26-20-14-18(22)21(23)19(28-20)15-27-29(24,25)17-11-9-16(2)10-12-17/h9-12,18-23H,3-8,13-15H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyCFEHLRNNLZUPNA-CGXNFDGLSA-N
XLogP2.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 71614744) is [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CFEHLRNNLZUPNA-CGXNFDGLSA-N. The full InChI is InChI=1S/C21H34O7S/c1-3-4-5-6-7-8-13-26-20-14-18(22)21(23)19(28-20)15-27-29(24,25)17-11-9-16(2)10-12-17/h9-12,18-23H,3-8,13-15H2,1-2H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 430.56 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71614744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).