(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol

C22H29NO6 — CID 10716149

IUPAC(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)on2)[C@H](O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C22H29NO6/c1-12(13(2)24)22-19(28-22)8-15-11-27-18(21(26)20(15)25)10-16-9-17(29-23-16)14-6-4-3-5-7-14/h3-7,9,12-13,15,18-22,24-26H,8,10-11H2,1-2H3/t12-,13-,15-,18-,19-,20+,21-,22-/m0/s1
InChIKeyZENQTNUVTQLMEQ-MRQXEPQISA-N
MW403.48 g/mol
LogP1.80
Rot. Bonds7

About (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol

(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol (PubChem CID 10716149) has the molecular formula C22H29NO6 and a molecular weight of 403.48 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-[(5-phenyl-1,2-oxazol-3-yl)methyl]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-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol
PubChem CID10716149
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)on2)[C@H](O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C22H29NO6/c1-12(13(2)24)22-19(28-22)8-15-11-27-18(21(26)20(15)25)10-16-9-17(29-23-16)14-6-4-3-5-7-14/h3-7,9,12-13,15,18-22,24-26H,8,10-11H2,1-2H3/t12-,13-,15-,18-,19-,20+,21-,22-/m0/s1
InChIKeyZENQTNUVTQLMEQ-MRQXEPQISA-N
XLogP1.80
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(5-phenyl-1,2-oxazol-3-yl)methyl]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-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol (CID 10716149) is (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]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-[(5-phenyl-1,2-oxazol-3-yl)methyl]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-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol is C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)on2)[C@H](O)[C@@H]1O)[C@H](C)O.
What is the InChIKey of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol?
The InChIKey is ZENQTNUVTQLMEQ-MRQXEPQISA-N. The full InChI is InChI=1S/C22H29NO6/c1-12(13(2)24)22-19(28-22)8-15-11-27-18(21(26)20(15)25)10-16-9-17(29-23-16)14-6-4-3-5-7-14/h3-7,9,12-13,15,18-22,24-26H,8,10-11H2,1-2H3/t12-,13-,15-,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-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol?
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol has a molecular weight of 403.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol is sourced from PubChem (CID 10716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).