methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate

C17H24O5S — CID 135011201

IUPACmethyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C(/CC(CC(OC)OC)OC)Sc1ccccc1
InChIInChI=1S/C17H24O5S/c1-19-13(11-17(21-3)22-4)10-15(12-16(18)20-2)23-14-8-6-5-7-9-14/h5-9,12-13,17H,10-11H2,1-4H3/b15-12-
InChIKeyDLJPVBOQMZAJKI-QINSGFPZSA-N
MW340.44 g/mol
LogP3.25
Rot. Bonds10

About methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate

methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate (PubChem CID 135011201) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate
PubChem CID135011201
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C(/CC(CC(OC)OC)OC)Sc1ccccc1
InChIInChI=1S/C17H24O5S/c1-19-13(11-17(21-3)22-4)10-15(12-16(18)20-2)23-14-8-6-5-7-9-14/h5-9,12-13,17H,10-11H2,1-4H3/b15-12-
InChIKeyDLJPVBOQMZAJKI-QINSGFPZSA-N
XLogP3.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-phenylsulfanylhept-2-enoate
CID 11265208
methyl (Z)-3-phenylsulfanylnon-2-enoate
CID 11471462
methyl (Z)-4-methoxy-3-phenylsulfanylbut-2-enoate
CID 101104986
2(5H)-Furanone, 5-methyl-4-(phenylthio)-
CID 10536283
Methyl (2E)-4-(methoxymethoxy)-2-(phenylsulfonyl)-2-pentenoate
CID 11045251
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
[2-ethoxy-6-(oxan-2-yloxymethyl)-5-phenylsulfanyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 13896507
(3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14407993
[6-(Ethoxymethoxy)cyclohexen-1-yl]sulfanylbenzene
CID 86034417
methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
CID 135010634
[(3S,6S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022433
[(2R,3S)-3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101018135

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate?
The IUPAC name of methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate (CID 135011201) is methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate.
What is the SMILES notation for methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate?
The canonical SMILES for methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate is COC(=O)/C=C(/CC(CC(OC)OC)OC)Sc1ccccc1.
What is the InChIKey of methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate?
The InChIKey is DLJPVBOQMZAJKI-QINSGFPZSA-N. The full InChI is InChI=1S/C17H24O5S/c1-19-13(11-17(21-3)22-4)10-15(12-16(18)20-2)23-14-8-6-5-7-9-14/h5-9,12-13,17H,10-11H2,1-4H3/b15-12-.
What are the key properties of methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate?
methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate has a molecular weight of 340.44 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5,7,7-trimethoxy-3-phenylsulfanylhept-2-enoate is sourced from PubChem (CID 135011201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).