tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate

C20H38O8 — CID 157326986

IUPACtert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
SMILESCC(O)CC(=O)CC(=O)OC(C)(C)C.C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O4.C10H18O4/c2*1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3/t7-,8-;/m1./s1
InChIKeyBEVPSJLLSKHVHI-SCLLHFNJSA-N
MW406.52 g/mol
LogP1.91
Rot. Bonds8

About tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate

tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate (PubChem CID 157326986) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
PubChem CID157326986
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Nametert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
SMILESCC(O)CC(=O)CC(=O)OC(C)(C)C.C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O4.C10H18O4/c2*1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3/t7-,8-;/m1./s1
InChIKeyBEVPSJLLSKHVHI-SCLLHFNJSA-N
XLogP1.91
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate?
The IUPAC name of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate (CID 157326986) is tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate?
The canonical SMILES for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate is CC(O)CC(=O)CC(=O)OC(C)(C)C.C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate?
The InChIKey is BEVPSJLLSKHVHI-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H20O4.C10H18O4/c2*1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3/t7-,8-;/m1./s1.
What are the key properties of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate?
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate has a molecular weight of 406.52 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate is sourced from PubChem (CID 157326986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).