(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one

C12H14O4S — CID 46930655

IUPAC(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one
SMILESCOc1ccc(S[C@H]2C(=O)O[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C12H14O4S/c1-7-10(13)11(12(14)16-7)17-9-5-3-8(15-2)4-6-9/h3-7,10-11,13H,1-2H3/t7-,10+,11+/m0/s1
InChIKeyZLIYRKLNVPNIBD-WHGOUJPWSA-N
MW254.31 g/mol
LogP1.46
Rot. Bonds3

About (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one

(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 46930655) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID46930655
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one
SMILESCOc1ccc(S[C@H]2C(=O)O[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C12H14O4S/c1-7-10(13)11(12(14)16-7)17-9-5-3-8(15-2)4-6-9/h3-7,10-11,13H,1-2H3/t7-,10+,11+/m0/s1
InChIKeyZLIYRKLNVPNIBD-WHGOUJPWSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one (CID 46930655) is (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one is COc1ccc(S[C@H]2C(=O)O[C@@H](C)[C@H]2O)cc1.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is ZLIYRKLNVPNIBD-WHGOUJPWSA-N. The full InChI is InChI=1S/C12H14O4S/c1-7-10(13)11(12(14)16-7)17-9-5-3-8(15-2)4-6-9/h3-7,10-11,13H,1-2H3/t7-,10+,11+/m0/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one?
(3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 46930655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).