5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one

C22H36N2O6 — CID 59659702

IUPAC5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one
SMILESCC(C)(CCC(O)CCC(O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C22H36N2O6/c1-21(2,13-17-11-19(27)23-29-17)9-7-15(25)5-6-16(26)8-10-22(3,4)14-18-12-20(28)24-30-18/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyKDQIYKQKTNNMDC-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.15
Rot. Bonds13

About 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one

5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one (PubChem CID 59659702) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one
PubChem CID59659702
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one
SMILESCC(C)(CCC(O)CCC(O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C22H36N2O6/c1-21(2,13-17-11-19(27)23-29-17)9-7-15(25)5-6-16(26)8-10-22(3,4)14-18-12-20(28)24-30-18/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyKDQIYKQKTNNMDC-UHFFFAOYSA-N
XLogP3.15
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one (CID 59659702) is 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one is CC(C)(CCC(O)CCC(O)CCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1.
What is the InChIKey of 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one?
The InChIKey is KDQIYKQKTNNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-21(2,13-17-11-19(27)23-29-17)9-7-15(25)5-6-16(26)8-10-22(3,4)14-18-12-20(28)24-30-18/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one?
5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one has a molecular weight of 424.54 g/mol, XLogP of 3.15, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,8-dihydroxy-2,2,11,11-tetramethyl-12-(3-oxo-1,2-oxazol-5-yl)dodecyl]-1,2-oxazol-3-one is sourced from PubChem (CID 59659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).