(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol

C22H32O5S — CID 71456287

IUPAC(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
SMILESC/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32O5S/c1-13(12-28-17-7-5-4-6-8-17)9-18-21(25)20(24)16(11-26-18)10-19-22(27-19)14(2)15(3)23/h4-8,12,14-16,18-25H,9-11H2,1-3H3/b13-12-/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1
InChIKeyYEPRDHNCJFSDDD-HLJCOIPGSA-N
MW408.56 g/mol
LogP2.98
Rot. Bonds8

About (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol

(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol (PubChem CID 71456287) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
PubChem CID71456287
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
SMILESC/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H32O5S/c1-13(12-28-17-7-5-4-6-8-17)9-18-21(25)20(24)16(11-26-18)10-19-22(27-19)14(2)15(3)23/h4-8,12,14-16,18-25H,9-11H2,1-3H3/b13-12-/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1
InChIKeyYEPRDHNCJFSDDD-HLJCOIPGSA-N
XLogP2.98
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol (CID 71456287) is (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol is C/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol?
The InChIKey is YEPRDHNCJFSDDD-HLJCOIPGSA-N. The full InChI is InChI=1S/C22H32O5S/c1-13(12-28-17-7-5-4-6-8-17)9-18-21(25)20(24)16(11-26-18)10-19-22(27-19)14(2)15(3)23/h4-8,12,14-16,18-25H,9-11H2,1-3H3/b13-12-/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol?
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol has a molecular weight of 408.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol is sourced from PubChem (CID 71456287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).