(3S)-8-(oxan-2-yloxy)octane-1,3-diol

C13H26O4 — CID 11831727

IUPAC(3S)-8-(oxan-2-yloxy)octane-1,3-diol
SMILESOCC[C@@H](O)CCCCCOC1CCCCO1
InChIInChI=1S/C13H26O4/c14-9-8-12(15)6-2-1-4-10-16-13-7-3-5-11-17-13/h12-15H,1-11H2/t12-,13?/m0/s1
InChIKeyDYHYRONZPTWNOO-UEWDXFNNSA-N
MW246.35 g/mol
LogP1.83
Rot. Bonds9

About (3S)-8-(oxan-2-yloxy)octane-1,3-diol

(3S)-8-(oxan-2-yloxy)octane-1,3-diol (PubChem CID 11831727) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3S)-8-(oxan-2-yloxy)octane-1,3-diol.

Molecular Properties

Compound Name(3S)-8-(oxan-2-yloxy)octane-1,3-diol
PubChem CID11831727
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(3S)-8-(oxan-2-yloxy)octane-1,3-diol
SMILESOCC[C@@H](O)CCCCCOC1CCCCO1
InChIInChI=1S/C13H26O4/c14-9-8-12(15)6-2-1-4-10-16-13-7-3-5-11-17-13/h12-15H,1-11H2/t12-,13?/m0/s1
InChIKeyDYHYRONZPTWNOO-UEWDXFNNSA-N
XLogP1.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S)-8-(oxan-2-yloxy)octane-1,3-diol?
The IUPAC name of (3S)-8-(oxan-2-yloxy)octane-1,3-diol (CID 11831727) is (3S)-8-(oxan-2-yloxy)octane-1,3-diol.
What is the SMILES notation for (3S)-8-(oxan-2-yloxy)octane-1,3-diol?
The canonical SMILES for (3S)-8-(oxan-2-yloxy)octane-1,3-diol is OCC[C@@H](O)CCCCCOC1CCCCO1.
What is the InChIKey of (3S)-8-(oxan-2-yloxy)octane-1,3-diol?
The InChIKey is DYHYRONZPTWNOO-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H26O4/c14-9-8-12(15)6-2-1-4-10-16-13-7-3-5-11-17-13/h12-15H,1-11H2/t12-,13?/m0/s1.
What are the key properties of (3S)-8-(oxan-2-yloxy)octane-1,3-diol?
(3S)-8-(oxan-2-yloxy)octane-1,3-diol has a molecular weight of 246.35 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(oxan-2-yloxy)octane-1,3-diol is sourced from PubChem (CID 11831727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).