ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate

C15H20O6S — CID 10404239

IUPACethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate
SMILESCCOC(=O)C1(O)O[C@@H](C)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O6S/c1-4-20-14(16)15(17)13(9-11(3)21-15)22(18,19)12-7-5-10(2)6-8-12/h5-8,11,13,17H,4,9H2,1-3H3/t11-,13?,15?/m0/s1
InChIKeyGWGXTZLTZNNMLO-ZOODHJKOSA-N
MW328.39 g/mol
LogP1.20
Rot. Bonds4

About ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate

ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate (PubChem CID 10404239) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate
PubChem CID10404239
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Nameethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate
SMILESCCOC(=O)C1(O)O[C@@H](C)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O6S/c1-4-20-14(16)15(17)13(9-11(3)21-15)22(18,19)12-7-5-10(2)6-8-12/h5-8,11,13,17H,4,9H2,1-3H3/t11-,13?,15?/m0/s1
InChIKeyGWGXTZLTZNNMLO-ZOODHJKOSA-N
XLogP1.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
5-[[3-(Trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid
CID 115478001
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671021
(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
CID 18604524
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
2-[4-[1-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethylsulfonyl]phenyl]acetic acid
CID 20197501
2-[4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfonyl]phenyl]acetic acid
CID 20197532
[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate
CID 22815270
2,2-Dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
CID 23288961
methyl (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylate
CID 53675510

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate?
The IUPAC name of ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate (CID 10404239) is ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate?
The canonical SMILES for ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate is CCOC(=O)C1(O)O[C@@H](C)CC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate?
The InChIKey is GWGXTZLTZNNMLO-ZOODHJKOSA-N. The full InChI is InChI=1S/C15H20O6S/c1-4-20-14(16)15(17)13(9-11(3)21-15)22(18,19)12-7-5-10(2)6-8-12/h5-8,11,13,17H,4,9H2,1-3H3/t11-,13?,15?/m0/s1.
What are the key properties of ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate?
ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-hydroxy-5-methyl-3-(4-methylphenyl)sulfonyloxolane-2-carboxylate is sourced from PubChem (CID 10404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).