5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one

C9H12O5 — CID 175218000

IUPAC5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one
SMILESCOC1C(=O)C(=CO)C=CC1(O)OC
InChIInChI=1S/C9H12O5/c1-13-8-7(11)6(5-10)3-4-9(8,12)14-2/h3-5,8,10,12H,1-2H3
InChIKeyBVSVWLDHSOFGNH-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.08
Rot. Bonds2

About 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one

5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one (PubChem CID 175218000) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one.

Molecular Properties

Compound Name5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one
PubChem CID175218000
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one
SMILESCOC1C(=O)C(=CO)C=CC1(O)OC
InChIInChI=1S/C9H12O5/c1-13-8-7(11)6(5-10)3-4-9(8,12)14-2/h3-5,8,10,12H,1-2H3
InChIKeyBVSVWLDHSOFGNH-UHFFFAOYSA-N
XLogP-0.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one?
The IUPAC name of 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one (CID 175218000) is 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one.
What is the SMILES notation for 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one?
The canonical SMILES for 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one is COC1C(=O)C(=CO)C=CC1(O)OC.
What is the InChIKey of 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one?
The InChIKey is BVSVWLDHSOFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-8-7(11)6(5-10)3-4-9(8,12)14-2/h3-5,8,10,12H,1-2H3.
What are the key properties of 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one?
5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one has a molecular weight of 200.19 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(hydroxymethylidene)-5,6-dimethoxycyclohex-3-en-1-one is sourced from PubChem (CID 175218000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).