3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one

C17H18O6 — CID 5317306

IUPAC3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(CO)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3
InChIKeyQMYGRGKKZBRZKH-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.07
Rot. Bonds6

About 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one

3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one (PubChem CID 5317306) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
PubChem CID5317306
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(CO)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3
InChIKeyQMYGRGKKZBRZKH-UHFFFAOYSA-N
XLogP2.07
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Vanillin
CID 1183
Diosmetin
CID 5281612
Vanillic Acid
CID 8468
Tetrahydrocurcumin
CID 124072
(6)-Gingerol
CID 442793
Acetovanillone
CID 2214
Glycitein
CID 5317750
Veratric Acid
CID 7121
Calycosin
CID 5280448
(-)-Arctigenin
CID 64981
Tectorigenin
CID 5281811
(-)-Matairesinol
CID 119205

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one (CID 5317306) is 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one is COc1cc(C(=O)C(CO)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one?
The InChIKey is QMYGRGKKZBRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3.
What are the key properties of 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one?
3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one has a molecular weight of 318.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 5317306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).