1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one

C17H18O4 — CID 58663400

IUPAC1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one
SMILESCc1c(CO)cc(O)c(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C17H18O4/c1-11-13(10-18)9-15(20)16(17(11)21)14(19)8-7-12-5-3-2-4-6-12/h2-6,9,18,20-21H,7-8,10H2,1H3
InChIKeyTVLUEZSZGRJMRV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.71
Rot. Bonds5

About 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one

1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one (PubChem CID 58663400) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one
PubChem CID58663400
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one
SMILESCc1c(CO)cc(O)c(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C17H18O4/c1-11-13(10-18)9-15(20)16(17(11)21)14(19)8-7-12-5-3-2-4-6-12/h2-6,9,18,20-21H,7-8,10H2,1H3
InChIKeyTVLUEZSZGRJMRV-UHFFFAOYSA-N
XLogP2.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one (CID 58663400) is 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one is Cc1c(CO)cc(O)c(C(=O)CCc2ccccc2)c1O.
What is the InChIKey of 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one?
The InChIKey is TVLUEZSZGRJMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11-13(10-18)9-15(20)16(17(11)21)14(19)8-7-12-5-3-2-4-6-12/h2-6,9,18,20-21H,7-8,10H2,1H3.
What are the key properties of 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one?
1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 58663400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).