4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one

C12H16O4 — CID 141237646

IUPAC4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one
SMILESCOC1=CC2=C(CCC2=O)C(OC)C1OC
InChIInChI=1S/C12H16O4/c1-14-10-6-8-7(4-5-9(8)13)11(15-2)12(10)16-3/h6,11-12H,4-5H2,1-3H3
InChIKeyDDXSUQAVGZOXIL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.22
Rot. Bonds3

About 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one

4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one (PubChem CID 141237646) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one
PubChem CID141237646
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one
SMILESCOC1=CC2=C(CCC2=O)C(OC)C1OC
InChIInChI=1S/C12H16O4/c1-14-10-6-8-7(4-5-9(8)13)11(15-2)12(10)16-3/h6,11-12H,4-5H2,1-3H3
InChIKeyDDXSUQAVGZOXIL-UHFFFAOYSA-N
XLogP1.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
5,6,7-Trimethoxy-3-methyl-2,5-dihydroanthracene-1,9-dione
CID 19926681
methyl 2-(2-methoxyethoxy)-5,6-dihydro-4H-indene-1-carboxylate
CID 54356226
5-acetyl-4-methoxy-6,7-dihydro-4H-cyclopenta[c]pyran-3-one
CID 57303507
1-(4,5-Dimethoxy-3-propan-2-yloxycyclohexen-1-yl)ethanone
CID 121263514
1-(3-Ethoxy-4,5-dimethoxycyclohexen-1-yl)ethanone
CID 121265068
1-(3,4,5-Trimethoxycyclohexen-1-yl)ethanone
CID 132082052
1-(3,5-Diethoxy-4-propan-2-yloxycyclohexen-1-yl)propan-1-one
CID 135280830
5-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 141003779
5,6-Dimethoxy-2,3,4,5-tetrahydroinden-1-one
CID 141073702
4-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 141174086
4,7-Dimethoxy-2,3,4,5-tetrahydroinden-1-one
CID 141318143

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one (CID 141237646) is 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one is COC1=CC2=C(CCC2=O)C(OC)C1OC.
What is the InChIKey of 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is DDXSUQAVGZOXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-14-10-6-8-7(4-5-9(8)13)11(15-2)12(10)16-3/h6,11-12H,4-5H2,1-3H3.
What are the key properties of 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one?
4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 141237646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).