(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one

C13H22O4 — CID 10999191

IUPAC(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@]1([C@@H](C)O)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C13H22O4/c1-4-13(9(2)14)8-5-10(16-13)12(3)7-6-11(15)17-12/h9-10,14H,4-8H2,1-3H3/t9-,10-,12+,13-/m1/s1
InChIKeyVCOQMOFSSIEDKO-VCDKRKBESA-N
MW242.31 g/mol
LogP1.79
Rot. Bonds3

About (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 10999191) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
PubChem CID10999191
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@]1([C@@H](C)O)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C13H22O4/c1-4-13(9(2)14)8-5-10(16-13)12(3)7-6-11(15)17-12/h9-10,14H,4-8H2,1-3H3/t9-,10-,12+,13-/m1/s1
InChIKeyVCOQMOFSSIEDKO-VCDKRKBESA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 163081021
(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one
CID 139088419
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(hydroxymethyl)oxolan-2-one
CID 10560652
(5R)-5-(1-hydroxy-2-methylprop-2-enyl)-5-methyloxolan-2-one
CID 130709259
5-iodo-5-methyloxolan-2-one
CID 129281770
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220
5-(1-bromoethyl)-5-methyloxolan-2-one
CID 130020859
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
CID 163055977

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one (CID 10999191) is (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one is CC[C@]1([C@@H](C)O)CC[C@H]([C@]2(C)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is VCOQMOFSSIEDKO-VCDKRKBESA-N. The full InChI is InChI=1S/C13H22O4/c1-4-13(9(2)14)8-5-10(16-13)12(3)7-6-11(15)17-12/h9-10,14H,4-8H2,1-3H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 10999191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).