(2R,3S)-octane-2,3-diol

C8H18O2 — CID 11672685

IUPAC(2R,3S)-octane-2,3-diol
SMILESCCCCC[C@H](O)[C@@H](C)O
InChIInChI=1S/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyXMTUJCWABCYSIV-SFYZADRCSA-N
MW146.23 g/mol
LogP1.31
Rot. Bonds5

About (2R,3S)-octane-2,3-diol

(2R,3S)-octane-2,3-diol (PubChem CID 11672685) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (2R,3S)-octane-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-octane-2,3-diol
PubChem CID11672685
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(2R,3S)-octane-2,3-diol
SMILESCCCCC[C@H](O)[C@@H](C)O
InChIInChI=1S/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyXMTUJCWABCYSIV-SFYZADRCSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,3S)-octane-2,3-diol?
The IUPAC name of (2R,3S)-octane-2,3-diol (CID 11672685) is (2R,3S)-octane-2,3-diol.
What is the SMILES notation for (2R,3S)-octane-2,3-diol?
The canonical SMILES for (2R,3S)-octane-2,3-diol is CCCCC[C@H](O)[C@@H](C)O.
What is the InChIKey of (2R,3S)-octane-2,3-diol?
The InChIKey is XMTUJCWABCYSIV-SFYZADRCSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2R,3S)-octane-2,3-diol?
(2R,3S)-octane-2,3-diol has a molecular weight of 146.23 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-octane-2,3-diol is sourced from PubChem (CID 11672685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).