methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate

C21H26O5S2 — CID 10693535

IUPACmethyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate
SMILESCOC(=O)/C=C\[C@@H](OCc1ccccc1)[C@H](/C=C/C1SCCCS1)OC(C)=O
InChIInChI=1S/C21H26O5S2/c1-16(22)26-19(10-12-21-27-13-6-14-28-21)18(9-11-20(23)24-2)25-15-17-7-4-3-5-8-17/h3-5,7-12,18-19,21H,6,13-15H2,1-2H3/b11-9-,12-10+/t18-,19+/m1/s1
InChIKeyLEPHUJMUUOWVBP-DNXUGUBLSA-N
MW422.57 g/mol
LogP3.99
Rot. Bonds9

About methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate

methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate (PubChem CID 10693535) has the molecular formula C21H26O5S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate
PubChem CID10693535
Molecular FormulaC21H26O5S2
Molecular Weight422.57 g/mol
Exact Mass422.12
IUPAC Namemethyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate
SMILESCOC(=O)/C=C\[C@@H](OCc1ccccc1)[C@H](/C=C/C1SCCCS1)OC(C)=O
InChIInChI=1S/C21H26O5S2/c1-16(22)26-19(10-12-21-27-13-6-14-28-21)18(9-11-20(23)24-2)25-15-17-7-4-3-5-8-17/h3-5,7-12,18-19,21H,6,13-15H2,1-2H3/b11-9-,12-10+/t18-,19+/m1/s1
InChIKeyLEPHUJMUUOWVBP-DNXUGUBLSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate?
The IUPAC name of methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate (CID 10693535) is methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate?
The canonical SMILES for methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate is COC(=O)/C=C\[C@@H](OCc1ccccc1)[C@H](/C=C/C1SCCCS1)OC(C)=O.
What is the InChIKey of methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate?
The InChIKey is LEPHUJMUUOWVBP-DNXUGUBLSA-N. The full InChI is InChI=1S/C21H26O5S2/c1-16(22)26-19(10-12-21-27-13-6-14-28-21)18(9-11-20(23)24-2)25-15-17-7-4-3-5-8-17/h3-5,7-12,18-19,21H,6,13-15H2,1-2H3/b11-9-,12-10+/t18-,19+/m1/s1.
What are the key properties of methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate?
methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate has a molecular weight of 422.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4R,5S,6E)-5-acetyloxy-7-(1,3-dithian-2-yl)-4-phenylmethoxyhepta-2,6-dienoate is sourced from PubChem (CID 10693535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).