3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

C13H16O4 — CID 71367948

IUPAC3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)CC(CO)C2
InChIInChI=1S/C13H16O4/c1-16-12-5-9-3-8(7-14)4-11(15)10(9)6-13(12)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeySDICJRVBVQKPMT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.44
Rot. Bonds3

About 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 71367948) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID71367948
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)CC(CO)C2
InChIInChI=1S/C13H16O4/c1-16-12-5-9-3-8(7-14)4-11(15)10(9)6-13(12)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeySDICJRVBVQKPMT-UHFFFAOYSA-N
XLogP1.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 71367948) is 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OC)C(=O)CC(CO)C2.
What is the InChIKey of 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SDICJRVBVQKPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12-5-9-3-8(7-14)4-11(15)10(9)6-13(12)17-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 236.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 71367948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).