6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate

C13H24O6 — CID 12989015

IUPAC6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate
SMILESCC(C)OC(=O)[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyVLEAWGGMEJKHPY-UWVGGRQHSA-N
MW276.33 g/mol
LogP0.78
Rot. Bonds6

About 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate

6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate (PubChem CID 12989015) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate
PubChem CID12989015
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate
SMILESCC(C)OC(=O)[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyVLEAWGGMEJKHPY-UWVGGRQHSA-N
XLogP0.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

delta-Gluconolactone
CID 7027
D-Galactono-1,4-Lactone
CID 97165
L-Gulonic acid, gamma-lactone
CID 439373
D-glucaro-1,4-lactone
CID 122306
Aldono-1,5-lactone
CID 736
L-galactono-1,4-lactone
CID 6857365
Galactono-gamma-lactone
CID 151006
GlyTouCan:G63727IH
CID 1149778
D-glucaro-1,5-lactone
CID 46926211
D-galactono-1,5-lactone
CID 439781
Gulonolactone
CID 165105
L-Glucono-1,5-lactone
CID 1549082

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate (CID 12989015) is 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate is CC(C)OC(=O)[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate?
The InChIKey is VLEAWGGMEJKHPY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate?
6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate has a molecular weight of 276.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate is sourced from PubChem (CID 12989015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).