(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one

C13H22O5 — CID 10658859

IUPAC(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1([C@H](O)CO)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C13H22O5/c1-3-13(9(15)8-14)7-4-10(17-13)12(2)6-5-11(16)18-12/h9-10,14-15H,3-8H2,1-2H3/t9-,10-,12+,13+/m1/s1
InChIKeyHQMJVSMJDYJWOQ-AAXDQBDMSA-N
MW258.31 g/mol
LogP0.76
Rot. Bonds4

About (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 10658859) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID10658859
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1([C@H](O)CO)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C13H22O5/c1-3-13(9(15)8-14)7-4-10(17-13)12(2)6-5-11(16)18-12/h9-10,14-15H,3-8H2,1-2H3/t9-,10-,12+,13+/m1/s1
InChIKeyHQMJVSMJDYJWOQ-AAXDQBDMSA-N
XLogP0.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

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CID 44353866
Tanikolide dimer
CID 46886715
(R)-5-[(tetradecanoyloxy)methyl]-5-(hydroxymethyl)-tetrahydro-2-furanone
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5-[(Tetradecanoyloxy)methyl]-5-hydroxymethyl-tetrahydro-2-furanone
CID 10784497
5-[11-Hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
CID 130901
5-[11-Hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 14680592
(R)-5-{(6S,11S)-6,11-Dihydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-undecyl}-3-(2-hydroxy-propyl)-dihydro-furan-2-one
CID 44353660
(R)-5-{(6S,11S)-6,11-Dihydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-undecyl}-3-(2-oxo-propyl)-dihydro-furan-2-one
CID 44353765
(S)-5-Methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353869

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one (CID 10658859) is (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one is CC[C@@]1([C@H](O)CO)CC[C@H]([C@]2(C)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is HQMJVSMJDYJWOQ-AAXDQBDMSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-13(9(15)8-14)7-4-10(17-13)12(2)6-5-11(16)18-12/h9-10,14-15H,3-8H2,1-2H3/t9-,10-,12+,13+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 258.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 10658859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).