acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol

C20H24O8 — CID 71383622

IUPACacetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol
SMILESCC(=O)O.CC(=O)O.COc1c2cccc(C)c2c(CO)c2c(CO)coc12
InChIInChI=1S/C16H16O4.2C2H4O2/c1-9-4-3-5-11-13(9)12(7-18)14-10(6-17)8-20-16(14)15(11)19-2;2*1-2(3)4/h3-5,8,17-18H,6-7H2,1-2H3;2*1H3,(H,3,4)
InChIKeySMBBSVZQNFUZPM-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.07
Rot. Bonds3

About acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol

acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol (PubChem CID 71383622) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol.

Molecular Properties

Compound Nameacetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol
PubChem CID71383622
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Nameacetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol
SMILESCC(=O)O.CC(=O)O.COc1c2cccc(C)c2c(CO)c2c(CO)coc12
InChIInChI=1S/C16H16O4.2C2H4O2/c1-9-4-3-5-11-13(9)12(7-18)14-10(6-17)8-20-16(14)15(11)19-2;2*1-2(3)4/h3-5,8,17-18H,6-7H2,1-2H3;2*1H3,(H,3,4)
InChIKeySMBBSVZQNFUZPM-UHFFFAOYSA-N
XLogP3.07
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol?
The IUPAC name of acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol (CID 71383622) is acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol.
What is the SMILES notation for acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol?
The canonical SMILES for acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol is CC(=O)O.CC(=O)O.COc1c2cccc(C)c2c(CO)c2c(CO)coc12.
What is the InChIKey of acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol?
The InChIKey is SMBBSVZQNFUZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4.2C2H4O2/c1-9-4-3-5-11-13(9)12(7-18)14-10(6-17)8-20-16(14)15(11)19-2;2*1-2(3)4/h3-5,8,17-18H,6-7H2,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol?
acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol has a molecular weight of 392.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol is sourced from PubChem (CID 71383622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).