(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol

C13H28O6 — CID 101385916

IUPAC(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol
SMILESCC(C)CCCCO[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C13H28O6/c1-9(2)5-3-4-6-19-13(11(17)8-15)12(18)10(16)7-14/h9-18H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyFZFZSUCGIXGHKN-CYDGBPFRSA-N
MW280.36 g/mol
LogP-0.73
Rot. Bonds11

About (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol

(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol (PubChem CID 101385916) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol
PubChem CID101385916
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Name(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol
SMILESCC(C)CCCCO[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO
InChIInChI=1S/C13H28O6/c1-9(2)5-3-4-6-19-13(11(17)8-15)12(18)10(16)7-14/h9-18H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyFZFZSUCGIXGHKN-CYDGBPFRSA-N
XLogP-0.73
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol
CID 91120456
1-(17-methyloctadecoxy)ethanol
CID 87458732
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566
2-[2-(6-methylheptoxy)propoxy]propan-1-ol
CID 154124865
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
3-[2-hydroxy-3-(8-methylnonoxy)propoxy]propane-1,2-diol
CID 71375851
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
CID 122129470
2-(2-hydroxyethoxy)-1-(6-methylheptoxy)ethanol
CID 172703318
(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol
CID 167414432
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951
3-dodecoxypentadecane-1,2-diol
CID 87070951

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol?
The IUPAC name of (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol (CID 101385916) is (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol.
What is the SMILES notation for (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol?
The canonical SMILES for (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol is CC(C)CCCCO[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol?
The InChIKey is FZFZSUCGIXGHKN-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H28O6/c1-9(2)5-3-4-6-19-13(11(17)8-15)12(18)10(16)7-14/h9-18H,3-8H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol?
(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol has a molecular weight of 280.36 g/mol, XLogP of -0.73, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol is sourced from PubChem (CID 101385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).