[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate

C23H30O7S — CID 166933096

IUPAC[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate
SMILESCC(=O)OCC(CS)C[C@H]1O[C@@H](C[C@H]2OCC=CC2=O)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H30O7S/c1-15(24)28-13-17(14-31)10-21-23(29-12-16-6-3-2-4-7-16)22(26)20(30-21)11-19-18(25)8-5-9-27-19/h2-8,17,19-23,26,31H,9-14H2,1H3/t17?,19-,20+,21-,22-,23+/m1/s1
InChIKeyYBEUWKYLPIJOKP-SMLPKLCCSA-N
MW450.55 g/mol
LogP2.11
Rot. Bonds10

About [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate

[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate (PubChem CID 166933096) has the molecular formula C23H30O7S and a molecular weight of 450.55 g/mol. Its IUPAC name is [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate.

Molecular Properties

Compound Name[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate
PubChem CID166933096
Molecular FormulaC23H30O7S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate
SMILESCC(=O)OCC(CS)C[C@H]1O[C@@H](C[C@H]2OCC=CC2=O)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H30O7S/c1-15(24)28-13-17(14-31)10-21-23(29-12-16-6-3-2-4-7-16)22(26)20(30-21)11-19-18(25)8-5-9-27-19/h2-8,17,19-23,26,31H,9-14H2,1H3/t17?,19-,20+,21-,22-,23+/m1/s1
InChIKeyYBEUWKYLPIJOKP-SMLPKLCCSA-N
XLogP2.11
TPSA91.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate with MolForge

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Related Compounds

[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
CID 175890253
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate?
The IUPAC name of [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate (CID 166933096) is [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate.
What is the SMILES notation for [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate?
The canonical SMILES for [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate is CC(=O)OCC(CS)C[C@H]1O[C@@H](C[C@H]2OCC=CC2=O)[C@@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate?
The InChIKey is YBEUWKYLPIJOKP-SMLPKLCCSA-N. The full InChI is InChI=1S/C23H30O7S/c1-15(24)28-13-17(14-31)10-21-23(29-12-16-6-3-2-4-7-16)22(26)20(30-21)11-19-18(25)8-5-9-27-19/h2-8,17,19-23,26,31H,9-14H2,1H3/t17?,19-,20+,21-,22-,23+/m1/s1.
What are the key properties of [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate?
[2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate has a molecular weight of 450.55 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3R,4R,5S)-4-hydroxy-5-[[(6R)-5-oxo-2H-pyran-6-yl]methyl]-3-phenylmethoxyoxolan-2-yl]methyl]-3-sulfanylpropyl] acetate is sourced from PubChem (CID 166933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).