methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C19H22O6S — CID 10022546

IUPACmethyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC(C)=O
InChIInChI=1S/C19H22O6S/c1-13(20)24-11-7-6-10-16-15(12-17(21)23-2)18(19(22)25-16)26-14-8-4-3-5-9-14/h3-9,15-16,18H,10-12H2,1-2H3/b7-6+/t15-,16-,18+/m1/s1
InChIKeyIIRWUXJMSQSUGL-FYFHTKEFSA-N
MW378.45 g/mol
LogP2.76
Rot. Bonds8

About methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10022546) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10022546
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC(C)=O
InChIInChI=1S/C19H22O6S/c1-13(20)24-11-7-6-10-16-15(12-17(21)23-2)18(19(22)25-16)26-14-8-4-3-5-9-14/h3-9,15-16,18H,10-12H2,1-2H3/b7-6+/t15-,16-,18+/m1/s1
InChIKeyIIRWUXJMSQSUGL-FYFHTKEFSA-N
XLogP2.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10244655
methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10319968
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432
2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate
CID 10384035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10022546) is methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1C/C=C/COC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is IIRWUXJMSQSUGL-FYFHTKEFSA-N. The full InChI is InChI=1S/C19H22O6S/c1-13(20)24-11-7-6-10-16-15(12-17(21)23-2)18(19(22)25-16)26-14-8-4-3-5-9-14/h3-9,15-16,18H,10-12H2,1-2H3/b7-6+/t15-,16-,18+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10022546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).