1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one

C31H36O6 — CID 71598419

IUPAC1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
SMILESCOc1c(OCc2ccccc2)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIInChI=1S/C31H36O6/c1-18(2)11-13-21-23(32)15-24-28(29(21)33)30(34)27-22(14-12-19(3)4)31(35-5)26(16-25(27)37-24)36-17-20-9-7-6-8-10-20/h6-10,15-16,18-19,32-33H,11-14,17H2,1-5H3
InChIKeyVENKSAFIEOVGLN-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.12
Rot. Bonds10

About 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one

1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one (PubChem CID 71598419) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
PubChem CID71598419
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
SMILESCOc1c(OCc2ccccc2)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIInChI=1S/C31H36O6/c1-18(2)11-13-21-23(32)15-24-28(29(21)33)30(34)27-22(14-12-19(3)4)31(35-5)26(16-25(27)37-24)36-17-20-9-7-6-8-10-20/h6-10,15-16,18-19,32-33H,11-14,17H2,1-5H3
InChIKeyVENKSAFIEOVGLN-UHFFFAOYSA-N
XLogP7.12
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71520854
1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71598211
4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 102253505
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035615
[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
CID 170857738
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one
CID 18703867
7-[2-(diethylamino)ethoxy]-5-hydroxy-3-methoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688417
7-hydroxy-3,4-dimethyl-6-phenylmethoxychromen-2-one
CID 10685346

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one?
The IUPAC name of 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one (CID 71598419) is 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one.
What is the SMILES notation for 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one?
The canonical SMILES for 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one is COc1c(OCc2ccccc2)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C.
What is the InChIKey of 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one?
The InChIKey is VENKSAFIEOVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-18(2)11-13-21-23(32)15-24-28(29(21)33)30(34)27-22(14-12-19(3)4)31(35-5)26(16-25(27)37-24)36-17-20-9-7-6-8-10-20/h6-10,15-16,18-19,32-33H,11-14,17H2,1-5H3.
What are the key properties of 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one?
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one has a molecular weight of 504.62 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one is sourced from PubChem (CID 71598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).