S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate

C17H22O4S — CID 57343127

IUPACS-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@@H]3OCCC[C@H]3O2)cc1
InChIInChI=1S/C17H22O4S/c1-11-4-6-13(7-5-11)22-16(19)10-12-9-14(18)17-15(21-12)3-2-8-20-17/h4-7,12,14-15,17-18H,2-3,8-10H2,1H3/t12-,14-,15-,17+/m1/s1
InChIKeyXALSTSPSYJNCFH-MMTVNHQJSA-N
MW322.43 g/mol
LogP2.70
Rot. Bonds3

About S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate

S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate (PubChem CID 57343127) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
PubChem CID57343127
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC NameS-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@@H]3OCCC[C@H]3O2)cc1
InChIInChI=1S/C17H22O4S/c1-11-4-6-13(7-5-11)22-16(19)10-12-9-14(18)17-15(21-12)3-2-8-20-17/h4-7,12,14-15,17-18H,2-3,8-10H2,1H3/t12-,14-,15-,17+/m1/s1
InChIKeyXALSTSPSYJNCFH-MMTVNHQJSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate with MolForge

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Related Compounds

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1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one
CID 141261170
6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione
CID 175770493
6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione
CID 175770519
6-[[(2S,3R,5S,6S)-3,4,4,5-tetrahydroxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,3-dione
CID 176080800
[(2S,3R,4R,5S,6S)-5-acetyl-5-hydroxy-4-methoxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 176816220
S-(4-methylphenyl) 2-[(2R,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343126
S-(4-methylphenyl) 2-[(2R,4S,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343128
S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate
CID 71606460
S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-5-methyl-6-[(2R)-2-methyl-3-oxopropyl]oxan-2-yl]ethanethioate
CID 71606461

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate (CID 57343127) is S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate is Cc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@@H]3OCCC[C@H]3O2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
The InChIKey is XALSTSPSYJNCFH-MMTVNHQJSA-N. The full InChI is InChI=1S/C17H22O4S/c1-11-4-6-13(7-5-11)22-16(19)10-12-9-14(18)17-15(21-12)3-2-8-20-17/h4-7,12,14-15,17-18H,2-3,8-10H2,1H3/t12-,14-,15-,17+/m1/s1.
What are the key properties of S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate?
S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate has a molecular weight of 322.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate is sourced from PubChem (CID 57343127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).