methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate

C18H34O5 — CID 10314595

IUPACmethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C18H34O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-15,17,19-20H,6-11H2,1-5H3/t12-,13-,14+,15-,17-,18-/m1/s1
InChIKeyGMXFAZJVCDXUDX-XOKCEWSPSA-N
MW330.47 g/mol
LogP2.67
Rot. Bonds9

About methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate

methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 10314595) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID10314595
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C18H34O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-15,17,19-20H,6-11H2,1-5H3/t12-,13-,14+,15-,17-,18-/m1/s1
InChIKeyGMXFAZJVCDXUDX-XOKCEWSPSA-N
XLogP2.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 10314595) is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate is CC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)O[C@H]1[C@@H](O)CC.
What is the InChIKey of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is GMXFAZJVCDXUDX-XOKCEWSPSA-N. The full InChI is InChI=1S/C18H34O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-15,17,19-20H,6-11H2,1-5H3/t12-,13-,14+,15-,17-,18-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 330.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 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-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 10314595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).