6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one

C29H28O10 — CID 67698536

IUPAC6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one
SMILESCOc1cc(C(Cc2c(O)cc(-c3ccc(OC)c(OC)c3)oc2=O)c2ccc(OC)c(OC)c2)oc(=O)c1
InChIInChI=1S/C29H28O10/c1-33-18-12-25(38-28(31)13-18)19(16-6-8-22(34-2)26(10-16)36-4)14-20-21(30)15-24(39-29(20)32)17-7-9-23(35-3)27(11-17)37-5/h6-13,15,19,30H,14H2,1-5H3
InChIKeyBSQITMRJQMDZNP-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.38
Rot. Bonds10

About 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one

6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one (PubChem CID 67698536) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one
PubChem CID67698536
Molecular FormulaC29H28O10
Molecular Weight536.53 g/mol
Exact Mass536.17
IUPAC Name6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one
SMILESCOc1cc(C(Cc2c(O)cc(-c3ccc(OC)c(OC)c3)oc2=O)c2ccc(OC)c(OC)c2)oc(=O)c1
InChIInChI=1S/C29H28O10/c1-33-18-12-25(38-28(31)13-18)19(16-6-8-22(34-2)26(10-16)36-4)14-20-21(30)15-24(39-29(20)32)17-7-9-23(35-3)27(11-17)37-5/h6-13,15,19,30H,14H2,1-5H3
InChIKeyBSQITMRJQMDZNP-UHFFFAOYSA-N
XLogP4.38
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one (CID 67698536) is 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one is COc1cc(C(Cc2c(O)cc(-c3ccc(OC)c(OC)c3)oc2=O)c2ccc(OC)c(OC)c2)oc(=O)c1.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one?
The InChIKey is BSQITMRJQMDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10/c1-33-18-12-25(38-28(31)13-18)19(16-6-8-22(34-2)26(10-16)36-4)14-20-21(30)15-24(39-29(20)32)17-7-9-23(35-3)27(11-17)37-5/h6-13,15,19,30H,14H2,1-5H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one?
6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one has a molecular weight of 536.53 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(4-methoxy-6-oxopyran-2-yl)ethyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 67698536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).