4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C13H16O5 — CID 162911421

IUPAC4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(O)c1C(C)O)C(=O)CCC2O
InChIInChI=1S/C13H16O5/c1-6(14)11-10(18-2)5-7-8(15)3-4-9(16)12(7)13(11)17/h5-6,8,14-15,17H,3-4H2,1-2H3
InChIKeyIFLJDWXLZKLDFI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.46
Rot. Bonds2

About 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 162911421) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID162911421
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(O)c1C(C)O)C(=O)CCC2O
InChIInChI=1S/C13H16O5/c1-6(14)11-10(18-2)5-7-8(15)3-4-9(16)12(7)13(11)17/h5-6,8,14-15,17H,3-4H2,1-2H3
InChIKeyIFLJDWXLZKLDFI-UHFFFAOYSA-N
XLogP1.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 162911421) is 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(c(O)c1C(C)O)C(=O)CCC2O.
What is the InChIKey of 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IFLJDWXLZKLDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-6(14)11-10(18-2)5-7-8(15)3-4-9(16)12(7)13(11)17/h5-6,8,14-15,17H,3-4H2,1-2H3.
What are the key properties of 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 252.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 162911421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).