4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one

C10H10O4 — CID 132969607

IUPAC4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one
SMILESCC(=O)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5(11)2-3-6-4-7(12)9-10(14-9)8(6)13/h4,7-10,12-13H,1H3/t7-,8+,9+,10-/m0/s1
InChIKeyWAMLPDYUAZSUNU-JLIMGVALSA-N
MW194.19 g/mol
LogP-0.99
Rot. Bonds

About 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one

4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one (PubChem CID 132969607) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one
PubChem CID132969607
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one
SMILESCC(=O)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5(11)2-3-6-4-7(12)9-10(14-9)8(6)13/h4,7-10,12-13H,1H3/t7-,8+,9+,10-/m0/s1
InChIKeyWAMLPDYUAZSUNU-JLIMGVALSA-N
XLogP-0.99
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one?
The IUPAC name of 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one (CID 132969607) is 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one.
What is the SMILES notation for 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one?
The canonical SMILES for 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one is CC(=O)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one?
The InChIKey is WAMLPDYUAZSUNU-JLIMGVALSA-N. The full InChI is InChI=1S/C10H10O4/c1-5(11)2-3-6-4-7(12)9-10(14-9)8(6)13/h4,7-10,12-13H,1H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one?
4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one has a molecular weight of 194.19 g/mol, XLogP of -0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]but-3-yn-2-one is sourced from PubChem (CID 132969607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).