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

C16H30O5 — CID 10017813

IUPACmethyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-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]1OC
InChIInChI=1S/C16H30O5/c1-6-11(13(17)8-14(18)19-4)9-16(3)10-12(7-2)15(20-5)21-16/h11-13,15,17H,6-10H2,1-5H3/t11-,12-,13-,15+,16-/m1/s1
InChIKeyXNOIVFOYLARBTO-RIQILIMLSA-N
MW302.41 g/mol
LogP2.50
Rot. Bonds8

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

methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 10017813) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID10017813
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-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]1OC
InChIInChI=1S/C16H30O5/c1-6-11(13(17)8-14(18)19-4)9-16(3)10-12(7-2)15(20-5)21-16/h11-13,15,17H,6-10H2,1-5H3/t11-,12-,13-,15+,16-/m1/s1
InChIKeyXNOIVFOYLARBTO-RIQILIMLSA-N
XLogP2.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 10017813) is methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-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]1OC.
What is the InChIKey of methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is XNOIVFOYLARBTO-RIQILIMLSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-11(13(17)8-14(18)19-4)9-16(3)10-12(7-2)15(20-5)21-16/h11-13,15,17H,6-10H2,1-5H3/t11-,12-,13-,15+,16-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 302.41 g/mol, XLogP of 2.50, 8 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,5S)-4-ethyl-5-methoxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 10017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).