(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one

C16H20O4S — CID 46834003

IUPAC(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@H]1OC(=O)[C@@H]([C@@H](CO)Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H20O4S/c1-10(2)8-12-15(18)14(16(19)20-12)13(9-17)21-11-6-4-3-5-7-11/h3-8,12-15,17-18H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyAQDGJBSNMYZSTN-APIJFGDWSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds5

About (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one

(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 46834003) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID46834003
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@H]1OC(=O)[C@@H]([C@@H](CO)Sc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H20O4S/c1-10(2)8-12-15(18)14(16(19)20-12)13(9-17)21-11-6-4-3-5-7-11/h3-8,12-15,17-18H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyAQDGJBSNMYZSTN-APIJFGDWSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
[2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
CID 20677812
benzyl (2R,3R)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate
CID 69470779
benzyl (2R,3S)-3,4-dihydroxy-2-(phenylsulfanylmethyl)butanoate
CID 69472601
methyl 2-[(2R,3R,4S)-2-[(E)-4-acetyloxybut-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10022546
[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate
CID 10949006
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
CID 25119749
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
CID 25119751
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylphenyl)sulfanyloxan-2-yl]methyl 2-methylbutanoate
CID 25120093
(3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 46834272
ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 54720162
Ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate
CID 100978493

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 46834003) is (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=C[C@H]1OC(=O)[C@@H]([C@@H](CO)Sc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is AQDGJBSNMYZSTN-APIJFGDWSA-N. The full InChI is InChI=1S/C16H20O4S/c1-10(2)8-12-15(18)14(16(19)20-12)13(9-17)21-11-6-4-3-5-7-11/h3-8,12-15,17-18H,9H2,1-2H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 308.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 46834003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).