4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C20H20O5 — CID 102066418

IUPAC4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1O)C(c1ccc3c(c1)OCO3)C(C)C(C)C2=O
InChIInChI=1S/C20H20O5/c1-10-11(2)20(22)14-8-17(23-3)15(21)7-13(14)19(10)12-4-5-16-18(6-12)25-9-24-16/h4-8,10-11,19,21H,9H2,1-3H3
InChIKeyPJUJSNARYVMNSV-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.73
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 102066418) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID102066418
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1O)C(c1ccc3c(c1)OCO3)C(C)C(C)C2=O
InChIInChI=1S/C20H20O5/c1-10-11(2)20(22)14-8-17(23-3)15(21)7-13(14)19(10)12-4-5-16-18(6-12)25-9-24-16/h4-8,10-11,19,21H,9H2,1-3H3
InChIKeyPJUJSNARYVMNSV-UHFFFAOYSA-N
XLogP3.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
CID 10903863
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164
(2R,3R)-2-(1,3-benzodioxol-5-yl)-3,6-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 101248077
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 102066418) is 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1O)C(c1ccc3c(c1)OCO3)C(C)C(C)C2=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PJUJSNARYVMNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-10-11(2)20(22)14-8-17(23-3)15(21)7-13(14)19(10)12-4-5-16-18(6-12)25-9-24-16/h4-8,10-11,19,21H,9H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 340.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 102066418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).