1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone

C14H20O4 — CID 67882376

IUPAC1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone
SMILESCOC1CCC(OC)C2=C1C=CC(O)(C(C)=O)C2
InChIInChI=1S/C14H20O4/c1-9(15)14(16)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h6-7,12-13,16H,4-5,8H2,1-3H3
InChIKeyAGUPHKGJZBMPMX-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.39
Rot. Bonds3

About 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone

1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone (PubChem CID 67882376) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone
PubChem CID67882376
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone
SMILESCOC1CCC(OC)C2=C1C=CC(O)(C(C)=O)C2
InChIInChI=1S/C14H20O4/c1-9(15)14(16)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h6-7,12-13,16H,4-5,8H2,1-3H3
InChIKeyAGUPHKGJZBMPMX-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone (CID 67882376) is 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone is COC1CCC(OC)C2=C1C=CC(O)(C(C)=O)C2.
What is the InChIKey of 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone?
The InChIKey is AGUPHKGJZBMPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)14(16)7-6-10-11(8-14)13(18-3)5-4-12(10)17-2/h6-7,12-13,16H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone?
1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone has a molecular weight of 252.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5,8-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone is sourced from PubChem (CID 67882376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).