[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate

C19H28O6S — CID 101103917

IUPAC[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CCC(S(=O)(=O)c2ccccc2)C(O)(CCC)O1
InChIInChI=1S/C19H28O6S/c1-3-8-18(20)24-14-15-11-12-17(19(21,25-15)13-4-2)26(22,23)16-9-6-5-7-10-16/h5-7,9-10,15,17,21H,3-4,8,11-14H2,1-2H3/t15-,17?,19?/m1/s1
InChIKeyFJIXZHFGFYPXQJ-LSJNQWAISA-N
MW384.49 g/mol
LogP2.84
Rot. Bonds8

About [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate

[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate (PubChem CID 101103917) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate
PubChem CID101103917
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CCC(S(=O)(=O)c2ccccc2)C(O)(CCC)O1
InChIInChI=1S/C19H28O6S/c1-3-8-18(20)24-14-15-11-12-17(19(21,25-15)13-4-2)26(22,23)16-9-6-5-7-10-16/h5-7,9-10,15,17,21H,3-4,8,11-14H2,1-2H3/t15-,17?,19?/m1/s1
InChIKeyFJIXZHFGFYPXQJ-LSJNQWAISA-N
XLogP2.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfonyl)oxan-2-yl]methyl acetate
CID 11038039
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate
CID 14015827
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
CID 134844825
[1-(Benzenesulfinyl)-1-methoxyheptan-2-yl] acetate
CID 134879297
(5E)-3-(benzenesulfonyl)-1-oxacyclopentadec-5-en-2-one
CID 134900709

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate?
The IUPAC name of [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate (CID 101103917) is [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1CCC(S(=O)(=O)c2ccccc2)C(O)(CCC)O1.
What is the InChIKey of [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate?
The InChIKey is FJIXZHFGFYPXQJ-LSJNQWAISA-N. The full InChI is InChI=1S/C19H28O6S/c1-3-8-18(20)24-14-15-11-12-17(19(21,25-15)13-4-2)26(22,23)16-9-6-5-7-10-16/h5-7,9-10,15,17,21H,3-4,8,11-14H2,1-2H3/t15-,17?,19?/m1/s1.
What are the key properties of [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate?
[(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate has a molecular weight of 384.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(benzenesulfonyl)-6-hydroxy-6-propyloxan-2-yl]methyl butanoate is sourced from PubChem (CID 101103917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).