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

C18H34O4 — CID 11023456

IUPACmethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCCC[C@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H34O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h13-16,19H,6-12H2,1-5H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyQTIDITTUVQRPIP-XSDHEKCYSA-N
MW314.47 g/mol
LogP3.70
Rot. Bonds9

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

methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 11023456) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID11023456
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCCC[C@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H34O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h13-16,19H,6-12H2,1-5H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyQTIDITTUVQRPIP-XSDHEKCYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 11023456) is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate is CCC[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-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is QTIDITTUVQRPIP-XSDHEKCYSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h13-16,19H,6-12H2,1-5H3/t13-,14-,15-,16-,18-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 314.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 11023456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).