1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone

C12H18O6 — CID 15123486

IUPAC1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(O)=C(C(C)=O)C(OC)C1(OC)OC
InChIInChI=1S/C12H18O6/c1-7(13)10-8(14)6-9(15-2)12(17-4,18-5)11(10)16-3/h6,11,14H,1-5H3
InChIKeyUPBNUIRGENFLOQ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.94
Rot. Bonds5

About 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone

1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 15123486) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID15123486
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(O)=C(C(C)=O)C(OC)C1(OC)OC
InChIInChI=1S/C12H18O6/c1-7(13)10-8(14)6-9(15-2)12(17-4,18-5)11(10)16-3/h6,11,14H,1-5H3
InChIKeyUPBNUIRGENFLOQ-UHFFFAOYSA-N
XLogP0.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 15123486) is 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC(O)=C(C(C)=O)C(OC)C1(OC)OC.
What is the InChIKey of 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is UPBNUIRGENFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(13)10-8(14)6-9(15-2)12(17-4,18-5)11(10)16-3/h6,11,14H,1-5H3.
What are the key properties of 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 258.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,5,5,6-tetramethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 15123486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).