2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one

C8H12O5 — CID 22263464

IUPAC2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one
SMILESCOC1(OC)CC(=O)C(O)=C(O)C1
InChIInChI=1S/C8H12O5/c1-12-8(13-2)3-5(9)7(11)6(10)4-8/h9,11H,3-4H2,1-2H3
InChIKeyLIAQXJBYBZCYIG-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.67
Rot. Bonds2

About 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one

2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one (PubChem CID 22263464) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one
PubChem CID22263464
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one
SMILESCOC1(OC)CC(=O)C(O)=C(O)C1
InChIInChI=1S/C8H12O5/c1-12-8(13-2)3-5(9)7(11)6(10)4-8/h9,11H,3-4H2,1-2H3
InChIKeyLIAQXJBYBZCYIG-UHFFFAOYSA-N
XLogP0.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one (CID 22263464) is 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one is COC1(OC)CC(=O)C(O)=C(O)C1.
What is the InChIKey of 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one?
The InChIKey is LIAQXJBYBZCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-8(13-2)3-5(9)7(11)6(10)4-8/h9,11H,3-4H2,1-2H3.
What are the key properties of 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one?
2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one has a molecular weight of 188.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5,5-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 22263464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).