[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate

C26H36O4S2 — CID 11518555

IUPAC[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC)OC(=O)C=C
InChIInChI=1S/C26H36O4S2/c1-5-12-23(30-25(27)6-2)19-24(29-21(4)28-7-3)20-26(31-17-11-18-32-26)16-15-22-13-9-8-10-14-22/h5-6,8-10,13-16,21,23-24H,1-2,7,11-12,17-20H2,3-4H3/b16-15+/t21?,23-,24+/m0/s1
InChIKeyRMSSLIYSZBNAPN-ZEMRHFCUSA-N
MW476.70 g/mol
LogP6.49
Rot. Bonds14

About [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate

[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate (PubChem CID 11518555) has the molecular formula C26H36O4S2 and a molecular weight of 476.70 g/mol. Its IUPAC name is [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate
PubChem CID11518555
Molecular FormulaC26H36O4S2
Molecular Weight476.70 g/mol
Exact Mass476.21
IUPAC Name[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC)OC(=O)C=C
InChIInChI=1S/C26H36O4S2/c1-5-12-23(30-25(27)6-2)19-24(29-21(4)28-7-3)20-26(31-17-11-18-32-26)16-15-22-13-9-8-10-14-22/h5-6,8-10,13-16,21,23-24H,1-2,7,11-12,17-20H2,3-4H3/b16-15+/t21?,23-,24+/m0/s1
InChIKeyRMSSLIYSZBNAPN-ZEMRHFCUSA-N
XLogP6.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R)-2-(1-ethoxyethoxy)-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
CID 11676740
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
CID 134865077
Thioacetic acid, S-[2-(2-phenyl[1,3]dioxan-4-yl)ethyl] ester
CID 538834
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]propyl]-2,3-dihydropyran-6-one
CID 11477389
5-Benzyloxymethyl-2-acetoxy-1,4-oxathiane
CID 19350797
[1,3-Dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate
CID 22891759
[2-[[5-[[2-(2-Methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
CID 22975938
Butyl 2-[1-[2-oxo-2-(1-phenylbutoxy)ethyl]sulfanylpropylsulfanyl]acetate
CID 54105075
[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate
CID 58849477
[2-[2-[2-[2-(2-Methylprop-2-enoyloxy)-1-phenylethyl]sulfanylethylsulfanyl]ethylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
CID 59110871
S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate
CID 59283264
Ethyl {[(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)methyl]thio}acetate
CID 59351113

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate (CID 11518555) is [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate is C=CC[C@@H](C[C@H](CC1(/C=C/c2ccccc2)SCCCS1)OC(C)OCC)OC(=O)C=C.
What is the InChIKey of [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate?
The InChIKey is RMSSLIYSZBNAPN-ZEMRHFCUSA-N. The full InChI is InChI=1S/C26H36O4S2/c1-5-12-23(30-25(27)6-2)19-24(29-21(4)28-7-3)20-26(31-17-11-18-32-26)16-15-22-13-9-8-10-14-22/h5-6,8-10,13-16,21,23-24H,1-2,7,11-12,17-20H2,3-4H3/b16-15+/t21?,23-,24+/m0/s1.
What are the key properties of [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate?
[(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate has a molecular weight of 476.70 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 11518555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).