methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate

C12H22O4 — CID 10014078

IUPACmethyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@H]1CC[C@@H]([C@@H](C)CO)O1
InChIInChI=1S/C12H22O4/c1-4-9(12(14)15-3)11-6-5-10(16-11)8(2)7-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyHISYPVLCLRMAEF-XWLWVQCSSA-N
MW230.30 g/mol
LogP1.36
Rot. Bonds5

About methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate

methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate (PubChem CID 10014078) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate
PubChem CID10014078
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@H]1CC[C@@H]([C@@H](C)CO)O1
InChIInChI=1S/C12H22O4/c1-4-9(12(14)15-3)11-6-5-10(16-11)8(2)7-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyHISYPVLCLRMAEF-XWLWVQCSSA-N
XLogP1.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]butanoate
CID 10264496
6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid
CID 14781330
methyl 2-(butan-2-ylamino)-2-(5-methyloxolan-2-yl)acetate
CID 82837837
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
methyl 2-methylbutanoate;3-oxatricyclo[3.2.1.02,4]octane
CID 90693172
methyl (2S)-2-(1-cyclopropylpropylamino)propanoate
CID 64920130
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 67669823
methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 69342086
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855
methyl (2R,5R)-5-[(1S)-1-aminoethyl]oxolane-2-carboxylate
CID 11652169

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate (CID 10014078) is methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate is CC[C@H](C(=O)OC)[C@H]1CC[C@@H]([C@@H](C)CO)O1.
What is the InChIKey of methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate?
The InChIKey is HISYPVLCLRMAEF-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-9(12(14)15-3)11-6-5-10(16-11)8(2)7-13/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate?
methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate has a molecular weight of 230.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,5S)-5-[(2S)-1-hydroxypropan-2-yl]oxolan-2-yl]butanoate is sourced from PubChem (CID 10014078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).