[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate

C11H20O5 — CID 86308050

IUPAC[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](CO)[C@@H](O)C(=O)CCC
InChIInChI=1S/C11H20O5/c1-3-5-8(13)11(15)9(7-12)16-10(14)6-4-2/h9,11-12,15H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyVVURASSONDBEIY-KOLCDFICSA-N
MW232.28 g/mol
LogP0.42
Rot. Bonds8

About [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate

[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate (PubChem CID 86308050) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
PubChem CID86308050
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](CO)[C@@H](O)C(=O)CCC
InChIInChI=1S/C11H20O5/c1-3-5-8(13)11(15)9(7-12)16-10(14)6-4-2/h9,11-12,15H,3-7H2,1-2H3/t9-,11+/m1/s1
InChIKeyVVURASSONDBEIY-KOLCDFICSA-N
XLogP0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
CID 173478632
[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
CID 87186714
[(2R,3R,4R,5S)-1,3,4,5,6-pentahydroxy-4-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527929
[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
2,5-dimethylhexan-3-yl butanoate
CID 166735096
1,3-dihydroxybutan-2-yl 12-oxotridecanoate
CID 164800880
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
1-bromoethyl butanoate
CID 21202083

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate?
The IUPAC name of [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate (CID 86308050) is [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate.
What is the SMILES notation for [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate?
The canonical SMILES for [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate is CCCC(=O)O[C@H](CO)[C@@H](O)C(=O)CCC.
What is the InChIKey of [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate?
The InChIKey is VVURASSONDBEIY-KOLCDFICSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-5-8(13)11(15)9(7-12)16-10(14)6-4-2/h9,11-12,15H,3-7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate?
[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate has a molecular weight of 232.28 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate is sourced from PubChem (CID 86308050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).