[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate

C16H18O5 — CID 134958098

IUPAC[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(O)(COC(C)=O)c2ccccc21
InChIInChI=1S/C16H18O5/c1-11(17)20-9-13-7-8-16(19,10-21-12(2)18)15-6-4-3-5-14(13)15/h3-7,19H,8-10H2,1-2H3
InChIKeyMENLDXCRTCHVHX-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.79
Rot. Bonds4

About [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate

[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate (PubChem CID 134958098) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate
PubChem CID134958098
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(O)(COC(C)=O)c2ccccc21
InChIInChI=1S/C16H18O5/c1-11(17)20-9-13-7-8-16(19,10-21-12(2)18)15-6-4-3-5-14(13)15/h3-7,19H,8-10H2,1-2H3
InChIKeyMENLDXCRTCHVHX-UHFFFAOYSA-N
XLogP1.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate (CID 134958098) is [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate is CC(=O)OCC1=CCC(O)(COC(C)=O)c2ccccc21.
What is the InChIKey of [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate?
The InChIKey is MENLDXCRTCHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-11(17)20-9-13-7-8-16(19,10-21-12(2)18)15-6-4-3-5-14(13)15/h3-7,19H,8-10H2,1-2H3.
What are the key properties of [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate?
[4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate has a molecular weight of 290.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-4-hydroxy-3H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 134958098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).