(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol

C8H12O3 — CID 154719989

IUPAC(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol
SMILESC#C[C@@](O)(CO)[C@@H](O)CC=C
InChIInChI=1S/C8H12O3/c1-3-5-7(10)8(11,4-2)6-9/h2-3,7,9-11H,1,5-6H2/t7-,8+/m0/s1
InChIKeyAKEJOHAZVXPLGT-JGVFFNPUSA-N
MW156.18 g/mol
LogP-0.72
Rot. Bonds4

About (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol

(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol (PubChem CID 154719989) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol
PubChem CID154719989
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol
SMILESC#C[C@@](O)(CO)[C@@H](O)CC=C
InChIInChI=1S/C8H12O3/c1-3-5-7(10)8(11,4-2)6-9/h2-3,7,9-11H,1,5-6H2/t7-,8+/m0/s1
InChIKeyAKEJOHAZVXPLGT-JGVFFNPUSA-N
XLogP-0.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol?
The IUPAC name of (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol (CID 154719989) is (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol.
What is the SMILES notation for (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol?
The canonical SMILES for (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol is C#C[C@@](O)(CO)[C@@H](O)CC=C.
What is the InChIKey of (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol?
The InChIKey is AKEJOHAZVXPLGT-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5-7(10)8(11,4-2)6-9/h2-3,7,9-11H,1,5-6H2/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol?
(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol has a molecular weight of 156.18 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethynylhex-5-ene-1,2,3-triol is sourced from PubChem (CID 154719989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).