(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one

C13H22O4 — CID 10490359

IUPAC(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1(O)CC[C@H]([C@]2(C)CCC(=O)O2)O[C@H]1C
InChIInChI=1S/C13H22O4/c1-4-13(15)8-5-10(16-9(13)2)12(3)7-6-11(14)17-12/h9-10,15H,4-8H2,1-3H3/t9-,10+,12-,13+/m0/s1
InChIKeyXHURDJBEHQXNAF-JULQROHOSA-N
MW242.31 g/mol
LogP1.79
Rot. Bonds2

About (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one (PubChem CID 10490359) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one
PubChem CID10490359
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1(O)CC[C@H]([C@]2(C)CCC(=O)O2)O[C@H]1C
InChIInChI=1S/C13H22O4/c1-4-13(15)8-5-10(16-9(13)2)12(3)7-6-11(14)17-12/h9-10,15H,4-8H2,1-3H3/t9-,10+,12-,13+/m0/s1
InChIKeyXHURDJBEHQXNAF-JULQROHOSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one (CID 10490359) is (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one is CC[C@@]1(O)CC[C@H]([C@]2(C)CCC(=O)O2)O[C@H]1C.
What is the InChIKey of (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one?
The InChIKey is XHURDJBEHQXNAF-JULQROHOSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-13(15)8-5-10(16-9(13)2)12(3)7-6-11(14)17-12/h9-10,15H,4-8H2,1-3H3/t9-,10+,12-,13+/m0/s1.
What are the key properties of (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 10490359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).