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

C25H28O6 — CID 5495925

IUPAC1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKeyYRKKJHJIWCRNCW-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.39
Rot. Bonds6

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

1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 5495925) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID5495925
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKeyYRKKJHJIWCRNCW-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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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 5495925) is 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is YRKKJHJIWCRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3.
What are the key properties of 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
1,6-dihydroxy-3,7-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 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 5495925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).