2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol

C13H26O6 — CID 14138808

IUPAC2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3
InChIKeyNZLSMMMVSHTELV-UHFFFAOYSA-N
MW278.34 g/mol
LogP-0.23
Rot. Bonds7

About 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14138808) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14138808
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3
InChIKeyNZLSMMMVSHTELV-UHFFFAOYSA-N
XLogP-0.23
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14138808) is 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCC(C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NZLSMMMVSHTELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3.
What are the key properties of 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 278.34 g/mol, XLogP of -0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14138808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).