[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate

C18H22O5S — CID 11416817

IUPAC[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate
SMILESC=CCO[C@H]1[C@H](C)O[C@@H](SCC)C(=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-4-11-21-15-12(3)22-18(24-5-2)14(19)16(15)23-17(20)13-9-7-6-8-10-13/h4,6-10,12,15-16,18H,1,5,11H2,2-3H3/t12-,15-,16-,18-/m0/s1
InChIKeyVVJHLFCMPDSIHG-RPZXMPESSA-N
MW350.44 g/mol
LogP2.85
Rot. Bonds7

About [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate

[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate (PubChem CID 11416817) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate
PubChem CID11416817
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate
SMILESC=CCO[C@H]1[C@H](C)O[C@@H](SCC)C(=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-4-11-21-15-12(3)22-18(24-5-2)14(19)16(15)23-17(20)13-9-7-6-8-10-13/h4,6-10,12,15-16,18H,1,5,11H2,2-3H3/t12-,15-,16-,18-/m0/s1
InChIKeyVVJHLFCMPDSIHG-RPZXMPESSA-N
XLogP2.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate with MolForge

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Related Compounds

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[(2R,3S)-2-[(E)-4-methoxy-4-oxobut-2-enyl]oxan-3-yl] benzoate
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CID 474237
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
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Diethyl 2-benzoyloxypropanedioate
CID 240989
(4S,5S)-5-phenylcarbonyloxy-1,2-dithian-4-yl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate?
The IUPAC name of [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate (CID 11416817) is [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate?
The canonical SMILES for [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate is C=CCO[C@H]1[C@H](C)O[C@@H](SCC)C(=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate?
The InChIKey is VVJHLFCMPDSIHG-RPZXMPESSA-N. The full InChI is InChI=1S/C18H22O5S/c1-4-11-21-15-12(3)22-18(24-5-2)14(19)16(15)23-17(20)13-9-7-6-8-10-13/h4,6-10,12,15-16,18H,1,5,11H2,2-3H3/t12-,15-,16-,18-/m0/s1.
What are the key properties of [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate?
[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate has a molecular weight of 350.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate is sourced from PubChem (CID 11416817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).