methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate

C19H36O5 — CID 11221640

IUPACmethyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
SMILESCCCCCC(O)[C@H]1C[C@@H](O)[C@H](CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O5/c1-3-4-8-11-15(20)18-14-16(21)17(24-18)12-9-6-5-7-10-13-19(22)23-2/h15-18,20-21H,3-14H2,1-2H3/t15?,16-,17+,18-/m1/s1
InChIKeyLTCQSTRQPSAFNM-HQSKLWIPSA-N
MW344.49 g/mol
LogP3.35
Rot. Bonds13

About methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate

methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate (PubChem CID 11221640) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
PubChem CID11221640
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namemethyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
SMILESCCCCCC(O)[C@H]1C[C@@H](O)[C@H](CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O5/c1-3-4-8-11-15(20)18-14-16(21)17(24-18)12-9-6-5-7-10-13-19(22)23-2/h15-18,20-21H,3-14H2,1-2H3/t15?,16-,17+,18-/m1/s1
InChIKeyLTCQSTRQPSAFNM-HQSKLWIPSA-N
XLogP3.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate with MolForge

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Related Compounds

(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
CID 100958319
methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
CID 91121807
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate (CID 11221640) is methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate is CCCCCC(O)[C@H]1C[C@@H](O)[C@H](CCCCCCCC(=O)OC)O1.
What is the InChIKey of methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate?
The InChIKey is LTCQSTRQPSAFNM-HQSKLWIPSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-8-11-15(20)18-14-16(21)17(24-18)12-9-6-5-7-10-13-19(22)23-2/h15-18,20-21H,3-14H2,1-2H3/t15?,16-,17+,18-/m1/s1.
What are the key properties of methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate?
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate has a molecular weight of 344.49 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate is sourced from PubChem (CID 11221640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).