5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C8H10O5 — CID 5035293

IUPAC5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C(CO)=CC(O)C2(CO)OC12
InChIInChI=1S/C8H10O5/c9-2-4-1-5(11)8(3-10)7(13-8)6(4)12/h1,5,7,9-11H,2-3H2
InChIKeyWYPKXNNNLKQNEX-UHFFFAOYSA-N
MW186.16 g/mol
LogP-2.02
Rot. Bonds2

About 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 5035293) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID5035293
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C(CO)=CC(O)C2(CO)OC12
InChIInChI=1S/C8H10O5/c9-2-4-1-5(11)8(3-10)7(13-8)6(4)12/h1,5,7,9-11H,2-3H2
InChIKeyWYPKXNNNLKQNEX-UHFFFAOYSA-N
XLogP-2.02
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 5035293) is 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is O=C1C(CO)=CC(O)C2(CO)OC12.
What is the InChIKey of 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is WYPKXNNNLKQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-2-4-1-5(11)8(3-10)7(13-8)6(4)12/h1,5,7,9-11H,2-3H2.
What are the key properties of 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 186.16 g/mol, XLogP of -2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 5035293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).