[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C27H28O6S — CID 154474342

IUPAC[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28O6S/c1-18-12-14-21(15-13-18)34-27-25(33-26(30)20-10-6-3-7-11-20)24(29)23(28)22(32-27)17-31-16-19-8-4-2-5-9-19/h2-15,22-25,27-29H,16-17H2,1H3/t22?,23-,24?,25?,27-/m0/s1
InChIKeyOYUVFRGXHUFVQX-QHXHHTSTSA-N
MW480.58 g/mol
LogP3.98
Rot. Bonds8

About [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 154474342) has the molecular formula C27H28O6S and a molecular weight of 480.58 g/mol. Its IUPAC name is [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID154474342
Molecular FormulaC27H28O6S
Molecular Weight480.58 g/mol
Exact Mass480.16
IUPAC Name[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28O6S/c1-18-12-14-21(15-13-18)34-27-25(33-26(30)20-10-6-3-7-11-20)24(29)23(28)22(32-27)17-31-16-19-8-4-2-5-9-19/h2-15,22-25,27-29H,16-17H2,1H3/t22?,23-,24?,25?,27-/m0/s1
InChIKeyOYUVFRGXHUFVQX-QHXHHTSTSA-N
XLogP3.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4R,5S,6R)-3-acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132537489
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949
[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 159175780
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 22983049

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 154474342) is [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is Cc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is OYUVFRGXHUFVQX-QHXHHTSTSA-N. The full InChI is InChI=1S/C27H28O6S/c1-18-12-14-21(15-13-18)34-27-25(33-26(30)20-10-6-3-7-11-20)24(29)23(28)22(32-27)17-31-16-19-8-4-2-5-9-19/h2-15,22-25,27-29H,16-17H2,1H3/t22?,23-,24?,25?,27-/m0/s1.
What are the key properties of [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 480.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 154474342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).