1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone

C14H20O4 — CID 154152416

IUPAC1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCOC1(OC)CCCC2=C1C=CC(O)(C(C)=O)C2
InChIInChI=1S/C14H20O4/c1-10(15)13(16)8-6-12-11(9-13)5-4-7-14(12,17-2)18-3/h6,8,16H,4-5,7,9H2,1-3H3
InChIKeyIPDCWKPXNCADPI-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.74
Rot. Bonds3

About 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone

1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone (PubChem CID 154152416) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone
PubChem CID154152416
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCOC1(OC)CCCC2=C1C=CC(O)(C(C)=O)C2
InChIInChI=1S/C14H20O4/c1-10(15)13(16)8-6-12-11(9-13)5-4-7-14(12,17-2)18-3/h6,8,16H,4-5,7,9H2,1-3H3
InChIKeyIPDCWKPXNCADPI-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(-)-1,4-Dimethoxy-6-hydroxy-6-acetyltetralin
CID 67882376
(1S)-2,2-dimethoxy-5,6,7,8-tetrahydro-1H-naphthalene-1-carboxylic acid
CID 149718359
4-Decanoyl-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150266954
1-(2-hydroxy-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone
CID 153742019
(6,6-Dimethoxycyclohexa-2,4-dien-1-yl)-(1-hydroxycyclohexyl)methanone
CID 153970105
1-(2-hydroxy-5,8-dimethoxy-3-methyl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone
CID 154173318
7-Ethyl-1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 10585904
1,1-Dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11521420
5-hydroxy-2,2-dimethoxy-6,6-bis(prop-2-enyl)-7,8-dihydro-5H-naphthalen-1-one
CID 101550102

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The IUPAC name of 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone (CID 154152416) is 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The canonical SMILES for 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone is COC1(OC)CCCC2=C1C=CC(O)(C(C)=O)C2.
What is the InChIKey of 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The InChIKey is IPDCWKPXNCADPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(15)13(16)8-6-12-11(9-13)5-4-7-14(12,17-2)18-3/h6,8,16H,4-5,7,9H2,1-3H3.
What are the key properties of 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone has a molecular weight of 252.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone is sourced from PubChem (CID 154152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).