3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C25H28O6 — CID 86302532

IUPAC3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(OC)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-20-22(25(15)30-6)23(28)21-16(10-8-14(3)4)24(29-5)18(27)12-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKeyFZNWIVKHZIENFA-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.39
Rot. Bonds6

About 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 86302532) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID86302532
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(OC)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-20-22(25(15)30-6)23(28)21-16(10-8-14(3)4)24(29-5)18(27)12-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKeyFZNWIVKHZIENFA-UHFFFAOYSA-N
XLogP5.39
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
CID 171357695
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
CID 163086226
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
CID 102228587
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 86302532) is 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(OC)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is FZNWIVKHZIENFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-20-22(25(15)30-6)23(28)21-16(10-8-14(3)4)24(29-5)18(27)12-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3.
What are the key properties of 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 424.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 86302532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).