ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate

C17H32O5 — CID 11638268

IUPACethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@@]1(O)CC[C@H](C[C@@H](C)CC)[C@@H](CC)O1
InChIInChI=1S/C17H32O5/c1-6-12(4)11-13-9-10-17(20,22-14(13)7-2)16(5,19)15(18)21-8-3/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,16+,17+/m0/s1
InChIKeyXVNADIHWVMXPNZ-JYXJIEJFSA-N
MW316.44 g/mol
LogP2.63
Rot. Bonds7

About ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate

ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate (PubChem CID 11638268) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate
PubChem CID11638268
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@@]1(O)CC[C@H](C[C@@H](C)CC)[C@@H](CC)O1
InChIInChI=1S/C17H32O5/c1-6-12(4)11-13-9-10-17(20,22-14(13)7-2)16(5,19)15(18)21-8-3/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,16+,17+/m0/s1
InChIKeyXVNADIHWVMXPNZ-JYXJIEJFSA-N
XLogP2.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
CID 15691044
(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 122177898
(2S)-2-[(2S,3S,5R)-3,5-diethyl-5-pentyloxolan-2-yl]-2-hydroxyacetic acid
CID 127043555
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10314595
Scleroketide B
CID 170990578
6-O-[(2r,3r)-3-Hydroxy-2-Tetradecyldocosanoyl]-Alpha-L-Idopyranose
CID 122235236
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 172639001
glucose 6-monomycolate (C36)
CID 122235237
Tetrahydropyranyl ethyl lactate
CID 21501267
Methyl 9-galactosylstearate
CID 53712177
Methyl 9-glucosylstearate
CID 53712178
Methyl 12-galactosylstearate
CID 53930915

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate (CID 11638268) is ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate is CCOC(=O)[C@@](C)(O)[C@@]1(O)CC[C@H](C[C@@H](C)CC)[C@@H](CC)O1.
What is the InChIKey of ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate?
The InChIKey is XVNADIHWVMXPNZ-JYXJIEJFSA-N. The full InChI is InChI=1S/C17H32O5/c1-6-12(4)11-13-9-10-17(20,22-14(13)7-2)16(5,19)15(18)21-8-3/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,16+,17+/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate?
ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate has a molecular weight of 316.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 11638268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).