tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate

C23H32O6S — CID 134963490

IUPACtert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
SMILESCO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1
InChIInChI=1S/C23H32O6S/c1-22(2,3)29-21(24)15-9-8-11-19-12-10-16-23(27-4,28-19)17-18-30(25,26)20-13-6-5-7-14-20/h5-8,10-14,19H,9,15-18H2,1-4H3/b11-8+/t19-,23-/m0/s1
InChIKeyCWVJADJOYJJXBI-MBQYDLODSA-N
MW436.57 g/mol
LogP4.22
Rot. Bonds9

About tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate

tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate (PubChem CID 134963490) has the molecular formula C23H32O6S and a molecular weight of 436.57 g/mol. Its IUPAC name is tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
PubChem CID134963490
Molecular FormulaC23H32O6S
Molecular Weight436.57 g/mol
Exact Mass436.19
IUPAC Nametert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
SMILESCO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1
InChIInChI=1S/C23H32O6S/c1-22(2,3)29-21(24)15-9-8-11-19-12-10-16-23(27-4,28-19)17-18-30(25,26)20-13-6-5-7-14-20/h5-8,10-14,19H,9,15-18H2,1-4H3/b11-8+/t19-,23-/m0/s1
InChIKeyCWVJADJOYJJXBI-MBQYDLODSA-N
XLogP4.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268
5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
CID 14291363
Ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093063
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
CID 42597138
[(Z)-4-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 42600786
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319
Methyl 7-((ethoxycarbonyl)oxy)-6-methyl-2-(phenylsulfonyl)hept-5-enoate
CID 129824812
9-(Benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 134830590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate (CID 134963490) is tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate is CO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The InChIKey is CWVJADJOYJJXBI-MBQYDLODSA-N. The full InChI is InChI=1S/C23H32O6S/c1-22(2,3)29-21(24)15-9-8-11-19-12-10-16-23(27-4,28-19)17-18-30(25,26)20-13-6-5-7-14-20/h5-8,10-14,19H,9,15-18H2,1-4H3/b11-8+/t19-,23-/m0/s1.
What are the key properties of tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate has a molecular weight of 436.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate is sourced from PubChem (CID 134963490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).