(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol

C14H28O4S2 — CID 88905662

IUPAC(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol
SMILESCCCCCCCCSS[C@@H]1OC(CO)CC(O)C1O
InChIInChI=1S/C14H28O4S2/c1-2-3-4-5-6-7-8-19-20-14-13(17)12(16)9-11(10-15)18-14/h11-17H,2-10H2,1H3/t11?,12?,13?,14-/m0/s1
InChIKeyRIVXCHPPBZZFCV-XOZUOACSSA-N
MW324.51 g/mol
LogP2.56
Rot. Bonds10

About (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol

(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol (PubChem CID 88905662) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol
PubChem CID88905662
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol
SMILESCCCCCCCCSS[C@@H]1OC(CO)CC(O)C1O
InChIInChI=1S/C14H28O4S2/c1-2-3-4-5-6-7-8-19-20-14-13(17)12(16)9-11(10-15)18-14/h11-17H,2-10H2,1H3/t11?,12?,13?,14-/m0/s1
InChIKeyRIVXCHPPBZZFCV-XOZUOACSSA-N
XLogP2.56
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol?
The IUPAC name of (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol (CID 88905662) is (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol.
What is the SMILES notation for (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol?
The canonical SMILES for (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol is CCCCCCCCSS[C@@H]1OC(CO)CC(O)C1O.
What is the InChIKey of (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol?
The InChIKey is RIVXCHPPBZZFCV-XOZUOACSSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-2-3-4-5-6-7-8-19-20-14-13(17)12(16)9-11(10-15)18-14/h11-17H,2-10H2,1H3/t11?,12?,13?,14-/m0/s1.
What are the key properties of (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol?
(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol has a molecular weight of 324.51 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol is sourced from PubChem (CID 88905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).