2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one

C13H16O4 — CID 102026561

IUPAC2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(CO)(CO)C2=O
InChIInChI=1S/C13H16O4/c1-17-10-2-3-11-9(6-10)4-5-13(7-14,8-15)12(11)16/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyXCOWOVMLVPGDAM-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.80
Rot. Bonds3

About 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one

2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 102026561) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID102026561
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(CO)(CO)C2=O
InChIInChI=1S/C13H16O4/c1-17-10-2-3-11-9(6-10)4-5-13(7-14,8-15)12(11)16/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyXCOWOVMLVPGDAM-UHFFFAOYSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
CID 132563408
6'-methoxyspiro[1,3,5-trioxocane-7,2'-3,4-dihydronaphthalene]-1'-one
CID 135016415
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
6-methoxy-1'-methylspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 143943923
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
ethene;5-methoxyspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 161055612
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one (CID 102026561) is 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CCC(CO)(CO)C2=O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is XCOWOVMLVPGDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-10-2-3-11-9(6-10)4-5-13(7-14,8-15)12(11)16/h2-3,6,14-15H,4-5,7-8H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one?
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 236.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 102026561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).