ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate

C15H28O5 — CID 15364770

IUPACethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate
SMILESCCCC[C@@](O)(C(=O)[C@H](O)CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-6-8-9-15(19,14(3,4)5)13(18)11(16)10-12(17)20-7-2/h11,16,19H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyXEHSXKIUBGRXSP-IAQYHMDHSA-N
MW288.38 g/mol
LogP1.84
Rot. Bonds8

About ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate

ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate (PubChem CID 15364770) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate.

Molecular Properties

Compound Nameethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate
PubChem CID15364770
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate
SMILESCCCC[C@@](O)(C(=O)[C@H](O)CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-6-8-9-15(19,14(3,4)5)13(18)11(16)10-12(17)20-7-2/h11,16,19H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyXEHSXKIUBGRXSP-IAQYHMDHSA-N
XLogP1.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 11465948
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CID 16736546

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate?
The IUPAC name of ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate (CID 15364770) is ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate.
What is the SMILES notation for ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate?
The canonical SMILES for ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate is CCCC[C@@](O)(C(=O)[C@H](O)CC(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate?
The InChIKey is XEHSXKIUBGRXSP-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H28O5/c1-6-8-9-15(19,14(3,4)5)13(18)11(16)10-12(17)20-7-2/h11,16,19H,6-10H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate?
ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate has a molecular weight of 288.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate is sourced from PubChem (CID 15364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).