ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate

C21H28O6S — CID 10409186

IUPACethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(C[C@H]1O[C@H](OCC)C=C[C@@H]1OC(C)=O)Sc1ccccc1
InChIInChI=1S/C21H28O6S/c1-4-24-20(23)14-17(28-16-9-7-6-8-10-16)13-19-18(26-15(3)22)11-12-21(27-19)25-5-2/h6-12,17-19,21H,4-5,13-14H2,1-3H3/t17?,18-,19+,21-/m0/s1
InChIKeyZXAJWYTUBYSVBP-QYYYHEGRSA-N
MW408.52 g/mol
LogP3.74
Rot. Bonds10

About ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate

ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate (PubChem CID 10409186) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
PubChem CID10409186
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Nameethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(C[C@H]1O[C@H](OCC)C=C[C@@H]1OC(C)=O)Sc1ccccc1
InChIInChI=1S/C21H28O6S/c1-4-24-20(23)14-17(28-16-9-7-6-8-10-16)13-19-18(26-15(3)22)11-12-21(27-19)25-5-2/h6-12,17-19,21H,4-5,13-14H2,1-3H3/t17?,18-,19+,21-/m0/s1
InChIKeyZXAJWYTUBYSVBP-QYYYHEGRSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate with MolForge

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Related Compounds

methyl (3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761566
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761567
ethyl 3-phenylsulfanyl-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoate
CID 9981316
(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
CID 10982344
methyl (3R,4R,6R)-3-hydroxy-4-(2-methoxyethoxymethoxy)-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946718
methyl (3R,4R,6R)-4-hydroxy-3-(2-methoxyethoxymethoxy)-6-phenylsulfanylcyclohexene-1-carboxylate
CID 13946720
methyl (3R,4R,6R)-6-(benzenesulfinyl)-3-hydroxy-4-(2-methoxyethoxymethoxy)cyclohexene-1-carboxylate
CID 13946722
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630146
methyl (3aS,4S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630147
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630149
methyl (3aS,4S,5S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761570
(5R)-5-[2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
CID 101629521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate?
The IUPAC name of ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate (CID 10409186) is ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate is CCOC(=O)CC(C[C@H]1O[C@H](OCC)C=C[C@@H]1OC(C)=O)Sc1ccccc1.
What is the InChIKey of ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate?
The InChIKey is ZXAJWYTUBYSVBP-QYYYHEGRSA-N. The full InChI is InChI=1S/C21H28O6S/c1-4-24-20(23)14-17(28-16-9-7-6-8-10-16)13-19-18(26-15(3)22)11-12-21(27-19)25-5-2/h6-12,17-19,21H,4-5,13-14H2,1-3H3/t17?,18-,19+,21-/m0/s1.
What are the key properties of ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate?
ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate is sourced from PubChem (CID 10409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).