[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate

C22H30O6S — CID 11742987

IUPAC[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate
SMILESCCO[C@@H]1C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C22H30O6S/c1-4-25-21-14-18(15-26-16(2)23)22(27-17(3)24)20(28-21)12-8-9-13-29-19-10-6-5-7-11-19/h5-11,18,20-22H,4,12-15H2,1-3H3/b9-8+/t18-,20-,21+,22+/m1/s1
InChIKeyYWJAPXRPFWRQQK-FFJBZRJHSA-N
MW422.54 g/mol
LogP3.99
Rot. Bonds10

About [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate

[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate (PubChem CID 11742987) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate
PubChem CID11742987
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate
SMILESCCO[C@@H]1C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C22H30O6S/c1-4-25-21-14-18(15-26-16(2)23)22(27-17(3)24)20(28-21)12-8-9-13-29-19-10-6-5-7-11-19/h5-11,18,20-22H,4,12-15H2,1-3H3/b9-8+/t18-,20-,21+,22+/m1/s1
InChIKeyYWJAPXRPFWRQQK-FFJBZRJHSA-N
XLogP3.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
[(3R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 121233835
[(3R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 134830630

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate (CID 11742987) is [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate is CCO[C@@H]1C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](C/C=C/CSc2ccccc2)O1.
What is the InChIKey of [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate?
The InChIKey is YWJAPXRPFWRQQK-FFJBZRJHSA-N. The full InChI is InChI=1S/C22H30O6S/c1-4-25-21-14-18(15-26-16(2)23)22(27-17(3)24)20(28-21)12-8-9-13-29-19-10-6-5-7-11-19/h5-11,18,20-22H,4,12-15H2,1-3H3/b9-8+/t18-,20-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate?
[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate has a molecular weight of 422.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate is sourced from PubChem (CID 11742987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).