(2R,3R)-hept-6-yne-1,2,3-triol

C7H12O3 — CID 10877233

IUPAC(2R,3R)-hept-6-yne-1,2,3-triol
SMILESC#CCC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O3/c1-2-3-4-6(9)7(10)5-8/h1,6-10H,3-5H2/t6-,7-/m1/s1
InChIKeyPLIHLCJOHANWPE-RNFRBKRXSA-N
MW144.17 g/mol
LogP-0.89
Rot. Bonds4

About (2R,3R)-hept-6-yne-1,2,3-triol

(2R,3R)-hept-6-yne-1,2,3-triol (PubChem CID 10877233) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (2R,3R)-hept-6-yne-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R)-hept-6-yne-1,2,3-triol
PubChem CID10877233
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(2R,3R)-hept-6-yne-1,2,3-triol
SMILESC#CCC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O3/c1-2-3-4-6(9)7(10)5-8/h1,6-10H,3-5H2/t6-,7-/m1/s1
InChIKeyPLIHLCJOHANWPE-RNFRBKRXSA-N
XLogP-0.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-hept-6-yne-1,2,3-triol?
The IUPAC name of (2R,3R)-hept-6-yne-1,2,3-triol (CID 10877233) is (2R,3R)-hept-6-yne-1,2,3-triol.
What is the SMILES notation for (2R,3R)-hept-6-yne-1,2,3-triol?
The canonical SMILES for (2R,3R)-hept-6-yne-1,2,3-triol is C#CCC[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R)-hept-6-yne-1,2,3-triol?
The InChIKey is PLIHLCJOHANWPE-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-4-6(9)7(10)5-8/h1,6-10H,3-5H2/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-hept-6-yne-1,2,3-triol?
(2R,3R)-hept-6-yne-1,2,3-triol has a molecular weight of 144.17 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-hept-6-yne-1,2,3-triol is sourced from PubChem (CID 10877233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).