methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate

C26H49ClO3 — CID 11711957

IUPACmethyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
SMILESCCCCCC[C@@H]1C[C@H](Cl)[C@@H](CCCCCCCC(=O)OC)[C@H](CCCCCC)O1
InChIInChI=1S/C26H49ClO3/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25H,4-21H2,1-3H3/t22-,23-,24+,25+/m1/s1
InChIKeyOKYSLUTUICAAMH-NGSHPTGOSA-N
MW445.13 g/mol
LogP8.21
Rot. Bonds18

About methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate

methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate (PubChem CID 11711957) has the molecular formula C26H49ClO3 and a molecular weight of 445.13 g/mol. Its IUPAC name is methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
PubChem CID11711957
Molecular FormulaC26H49ClO3
Molecular Weight445.13 g/mol
Exact Mass444.34
IUPAC Namemethyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
SMILESCCCCCC[C@@H]1C[C@H](Cl)[C@@H](CCCCCCCC(=O)OC)[C@H](CCCCCC)O1
InChIInChI=1S/C26H49ClO3/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25H,4-21H2,1-3H3/t22-,23-,24+,25+/m1/s1
InChIKeyOKYSLUTUICAAMH-NGSHPTGOSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.13
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 11-chlorohexadecanoate
CID 13234969
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate (CID 11711957) is methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate is CCCCCC[C@@H]1C[C@H](Cl)[C@@H](CCCCCCCC(=O)OC)[C@H](CCCCCC)O1.
What is the InChIKey of methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate?
The InChIKey is OKYSLUTUICAAMH-NGSHPTGOSA-N. The full InChI is InChI=1S/C26H49ClO3/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25H,4-21H2,1-3H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate?
methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate has a molecular weight of 445.13 g/mol, XLogP of 8.21, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate is sourced from PubChem (CID 11711957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).