1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone

C28H28O9 — CID 102327227

IUPAC1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone
SMILESCOc1ccc(C(c2ccc(OC)c(C(C)=O)c2O)c2ccc(OC)c(C(C)=O)c2O)c(O)c1C(C)=O
InChIInChI=1S/C28H28O9/c1-13(29)22-19(35-4)10-7-16(26(22)32)25(17-8-11-20(36-5)23(14(2)30)27(17)33)18-9-12-21(37-6)24(15(3)31)28(18)34/h7-12,25,32-34H,1-6H3
InChIKeySKKWSKCEOJTJQT-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.62
Rot. Bonds9

About 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone

1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone (PubChem CID 102327227) has the molecular formula C28H28O9 and a molecular weight of 508.52 g/mol. Its IUPAC name is 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone
PubChem CID102327227
Molecular FormulaC28H28O9
Molecular Weight508.52 g/mol
Exact Mass508.17
IUPAC Name1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone
SMILESCOc1ccc(C(c2ccc(OC)c(C(C)=O)c2O)c2ccc(OC)c(C(C)=O)c2O)c(O)c1C(C)=O
InChIInChI=1S/C28H28O9/c1-13(29)22-19(35-4)10-7-16(26(22)32)25(17-8-11-20(36-5)23(14(2)30)27(17)33)18-9-12-21(37-6)24(15(3)31)28(18)34/h7-12,25,32-34H,1-6H3
InChIKeySKKWSKCEOJTJQT-UHFFFAOYSA-N
XLogP4.62
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone (CID 102327227) is 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone is COc1ccc(C(c2ccc(OC)c(C(C)=O)c2O)c2ccc(OC)c(C(C)=O)c2O)c(O)c1C(C)=O.
What is the InChIKey of 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone?
The InChIKey is SKKWSKCEOJTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O9/c1-13(29)22-19(35-4)10-7-16(26(22)32)25(17-8-11-20(36-5)23(14(2)30)27(17)33)18-9-12-21(37-6)24(15(3)31)28(18)34/h7-12,25,32-34H,1-6H3.
What are the key properties of 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone?
1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone has a molecular weight of 508.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone is sourced from PubChem (CID 102327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).