(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C10H8O4 — CID 6917374

IUPAC(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC#CC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H8O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h9-11H,4H2,1H3/t9-,10+/m0/s1
InChIKeyGVAAMYSQSUAIPM-VHSXEESVSA-N
MW192.17 g/mol
LogP-0.78
Rot. Bonds1

About (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 6917374) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID6917374
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC#CC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C10H8O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h9-11H,4H2,1H3/t9-,10+/m0/s1
InChIKeyGVAAMYSQSUAIPM-VHSXEESVSA-N
XLogP-0.78
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 6917374) is (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC#CC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is GVAAMYSQSUAIPM-VHSXEESVSA-N. The full InChI is InChI=1S/C10H8O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h9-11H,4H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 192.17 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(hydroxymethyl)-4-prop-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 6917374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).