1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

C31H36O10 — CID 11467223

IUPAC1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C31H36O10/c1-18(32)22-24(34-3)20-12-16-40-26(20)30(36-5)28(22)38-14-10-8-7-9-11-15-39-29-23(19(2)33)25(35-4)21-13-17-41-27(21)31(29)37-6/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeySDKFIFUZMSHPAO-UHFFFAOYSA-N
MW568.62 g/mol
LogP7.03
Rot. Bonds16

About 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 11467223) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID11467223
Molecular FormulaC31H36O10
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Name1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C31H36O10/c1-18(32)22-24(34-3)20-12-16-40-26(20)30(36-5)28(22)38-14-10-8-7-9-11-15-39-29-23(19(2)33)25(35-4)21-13-17-41-27(21)31(29)37-6/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeySDKFIFUZMSHPAO-UHFFFAOYSA-N
XLogP7.03
TPSA115.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 11467223) is 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCCCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12.
What is the InChIKey of 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is SDKFIFUZMSHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O10/c1-18(32)22-24(34-3)20-12-16-40-26(20)30(36-5)28(22)38-14-10-8-7-9-11-15-39-29-23(19(2)33)25(35-4)21-13-17-41-27(21)31(29)37-6/h12-13,16-17H,7-11,14-15H2,1-6H3.
What are the key properties of 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 568.62 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 11467223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).