propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate

C26H37NO6 — CID 155561936

IUPACpropan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C26H37NO6/c1-4-5-7-13-22(30)25-23(33-26(27-25)19-11-8-6-9-12-19)17-16-21(29)20(28)14-10-15-24(31)32-18(2)3/h6,8-9,11-12,16-18,20-22,28-30H,4-5,7,10,13-15H2,1-3H3/b17-16+/t20-,21+,22+/m0/s1
InChIKeyBZWOOSQQQLYBJF-WJQFMQRSSA-N
MW459.58 g/mol
LogP4.81
Rot. Bonds14

About propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate

propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate (PubChem CID 155561936) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate
PubChem CID155561936
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Namepropan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C26H37NO6/c1-4-5-7-13-22(30)25-23(33-26(27-25)19-11-8-6-9-12-19)17-16-21(29)20(28)14-10-15-24(31)32-18(2)3/h6,8-9,11-12,16-18,20-22,28-30H,4-5,7,10,13-15H2,1-3H3/b17-16+/t20-,21+,22+/m0/s1
InChIKeyBZWOOSQQQLYBJF-WJQFMQRSSA-N
XLogP4.81
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate?
The IUPAC name of propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate (CID 155561936) is propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate.
What is the SMILES notation for propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate?
The canonical SMILES for propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate is CCCCC[C@@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate?
The InChIKey is BZWOOSQQQLYBJF-WJQFMQRSSA-N. The full InChI is InChI=1S/C26H37NO6/c1-4-5-7-13-22(30)25-23(33-26(27-25)19-11-8-6-9-12-19)17-16-21(29)20(28)14-10-15-24(31)32-18(2)3/h6,8-9,11-12,16-18,20-22,28-30H,4-5,7,10,13-15H2,1-3H3/b17-16+/t20-,21+,22+/m0/s1.
What are the key properties of propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate?
propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate has a molecular weight of 459.58 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-2-phenyl-1,3-oxazol-5-yl]oct-7-enoate is sourced from PubChem (CID 155561936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).