[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate

C17H22O6S — CID 53305568

IUPAC[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCO[C@@H]1C=CC(=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C17H22O6S/c1-3-4-11-21-17-10-9-15(18)16(23-17)12-22-24(19,20)14-7-5-13(2)6-8-14/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyWHYPKGMPURYXMW-SJORKVTESA-N
MW354.42 g/mol
LogP2.37
Rot. Bonds8

About [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate

[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 53305568) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID53305568
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Name[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCO[C@@H]1C=CC(=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C17H22O6S/c1-3-4-11-21-17-10-9-15(18)16(23-17)12-22-24(19,20)14-7-5-13(2)6-8-14/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyWHYPKGMPURYXMW-SJORKVTESA-N
XLogP2.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
CID 122494727
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
non-3-enyl 4-methylbenzenesulfonate
CID 73182731

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate (CID 53305568) is [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate is CCCCO[C@@H]1C=CC(=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WHYPKGMPURYXMW-SJORKVTESA-N. The full InChI is InChI=1S/C17H22O6S/c1-3-4-11-21-17-10-9-15(18)16(23-17)12-22-24(19,20)14-7-5-13(2)6-8-14/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate?
[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 354.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 53305568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).