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

C16H20O4S — CID 46834272

IUPAC(3S,4S,5R)-4-hydroxy-3-[(1R)-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-CBBWQLFWSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds5

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

(3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 46834272) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID46834272
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(3S,4S,5R)-4-hydroxy-3-[(1R)-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-CBBWQLFWSA-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

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trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
CID 11428732
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
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3-phenylsulfanylbutane-1,2,4-triol
CID 54001701
(2S)-2-phenylsulfanylpropanoate
CID 7127744
3-phenyl-2-phenylsulfanylpropan-1-ol
CID 14744646
(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal
CID 11129060
(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
CID 101017386
trimethyl-[2-(oxetan-3-yl)-1-phenylsulfanylethyl]silane
CID 15361583

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 46834272) is (3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-3-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-3-[(1R)-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-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is AQDGJBSNMYZSTN-CBBWQLFWSA-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-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3S,4S,5R)-4-hydroxy-3-[(1R)-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-[(1R)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 46834272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).