benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate

C25H32O5S — CID 11362788

IUPACbenzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
SMILESC[C@@H](CCCC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H32O5S/c1-19(25(26)29-18-21-12-5-3-6-13-21)11-9-10-16-23-20(2)17-24(30-23)31(27,28)22-14-7-4-8-15-22/h3-8,12-15,19-20,23-24H,9-11,16-18H2,1-2H3/t19-,20-,23-,24-/m0/s1
InChIKeyPAQDARUYPQDBMD-TZYAJKAJSA-N
MW444.59 g/mol
LogP5.15
Rot. Bonds10

About benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate

benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate (PubChem CID 11362788) has the molecular formula C25H32O5S and a molecular weight of 444.59 g/mol. Its IUPAC name is benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
PubChem CID11362788
Molecular FormulaC25H32O5S
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Namebenzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
SMILESC[C@@H](CCCC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H32O5S/c1-19(25(26)29-18-21-12-5-3-6-13-21)11-9-10-16-23-20(2)17-24(30-23)31(27,28)22-14-7-4-8-15-22/h3-8,12-15,19-20,23-24H,9-11,16-18H2,1-2H3/t19-,20-,23-,24-/m0/s1
InChIKeyPAQDARUYPQDBMD-TZYAJKAJSA-N
XLogP5.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5090
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3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
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3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
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4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Rofecoxib-d5
CID 11681277
trans-Dihydrorofecoxib
CID 44323766
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate?
The IUPAC name of benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate (CID 11362788) is benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate.
What is the SMILES notation for benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate?
The canonical SMILES for benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate is C[C@@H](CCCC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate?
The InChIKey is PAQDARUYPQDBMD-TZYAJKAJSA-N. The full InChI is InChI=1S/C25H32O5S/c1-19(25(26)29-18-21-12-5-3-6-13-21)11-9-10-16-23-20(2)17-24(30-23)31(27,28)22-14-7-4-8-15-22/h3-8,12-15,19-20,23-24H,9-11,16-18H2,1-2H3/t19-,20-,23-,24-/m0/s1.
What are the key properties of benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate?
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate has a molecular weight of 444.59 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate is sourced from PubChem (CID 11362788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).