dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate

C18H20O5S — CID 101225525

IUPACdimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate
SMILESC=CC1OC(/C=C/Sc2ccccc2)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H20O5S/c1-4-13-15(17(19)21-2)16(18(20)22-3)14(23-13)10-11-24-12-8-6-5-7-9-12/h4-11,13-16H,1H2,2-3H3/b11-10+
InChIKeyVPYYMVXTVRBJQA-ZHACJKMWSA-N
MW348.42 g/mol
LogP2.82
Rot. Bonds6

About dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate

dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate (PubChem CID 101225525) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate
PubChem CID101225525
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namedimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate
SMILESC=CC1OC(/C=C/Sc2ccccc2)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H20O5S/c1-4-13-15(17(19)21-2)16(18(20)22-3)14(23-13)10-11-24-12-8-6-5-7-9-12/h4-11,13-16H,1H2,2-3H3/b11-10+
InChIKeyVPYYMVXTVRBJQA-ZHACJKMWSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.82
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

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 11404942
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 135010073
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
CID 164673227
(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11791477
4-(1-Benzylthio-1-methylethyl)-3-methoxycarbonyl-2-methylene-4-butanolide
CID 15290465
3-Methoxycarbonyl-4-(1-phenylthiotrans-2-octenyl)-oxolane-2-one
CID 20392009
Methyl 2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
CID 53746098
4-(1-Phenylsulfanyloct-2-enyl)oxolan-2-one
CID 54072780
Methyl 3-(7-ethoxy-7-oxohept-2-enyl)-2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolane-3-carboxylate
CID 54360056

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate (CID 101225525) is dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate is C=CC1OC(/C=C/Sc2ccccc2)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate?
The InChIKey is VPYYMVXTVRBJQA-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20O5S/c1-4-13-15(17(19)21-2)16(18(20)22-3)14(23-13)10-11-24-12-8-6-5-7-9-12/h4-11,13-16H,1H2,2-3H3/b11-10+.
What are the key properties of dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate?
dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-5-[(E)-2-phenylsulfanylethenyl]oxolane-3,4-dicarboxylate is sourced from PubChem (CID 101225525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).