methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate

C18H32O5 — CID 10359164

IUPACmethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCCC(=O)[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H32O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-13,15,17,20H,6-11H2,1-5H3/t12-,13-,15-,17-,18-/m1/s1
InChIKeyXWFAISHVLMANJS-RUEOWNRQSA-N
MW328.45 g/mol
LogP2.88
Rot. Bonds9

About methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate

methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 10359164) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID10359164
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCCC(=O)[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H32O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-13,15,17,20H,6-11H2,1-5H3/t12-,13-,15-,17-,18-/m1/s1
InChIKeyXWFAISHVLMANJS-RUEOWNRQSA-N
XLogP2.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Oleandolide
CID 443564
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Feigrisolide C
CID 10668706
Feigrisolide D
CID 10693132
Octalactin A
CID 10871992
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)tetrahydrofuran-3-carboxylic acid
CID 10619050
18R-hydroxydihydroalloprotolichesterinic acid
CID 101158453
(2S,3R,4S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158454
(2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158455
Penicitide A
CID 139587362
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 10359164) is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate is CCC(=O)[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC.
What is the InChIKey of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is XWFAISHVLMANJS-RUEOWNRQSA-N. The full InChI is InChI=1S/C18H32O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-13,15,17,20H,6-11H2,1-5H3/t12-,13-,15-,17-,18-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 328.45 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 10359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).