6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one

C30H36O5 — CID 89142912

IUPAC6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one
SMILESC=C1C2=C(C=C(OC)C(=O)C2(CC=C(C)C)CC=C(C)C)Oc2cc(O)c(CC=C(C)C)c(O)c21
InChIInChI=1S/C30H36O5/c1-17(2)9-10-21-22(31)15-23-26(28(21)32)20(7)27-24(35-23)16-25(34-8)29(33)30(27,13-11-18(3)4)14-12-19(5)6/h9,11-12,15-16,31-32H,7,10,13-14H2,1-6,8H3
InChIKeyIMGXSFJBAINDMN-UHFFFAOYSA-N
MW476.61 g/mol
LogP7.08
Rot. Bonds7

About 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one

6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one (PubChem CID 89142912) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one
PubChem CID89142912
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one
SMILESC=C1C2=C(C=C(OC)C(=O)C2(CC=C(C)C)CC=C(C)C)Oc2cc(O)c(CC=C(C)C)c(O)c21
InChIInChI=1S/C30H36O5/c1-17(2)9-10-21-22(31)15-23-26(28(21)32)20(7)27-24(35-23)16-25(34-8)29(33)30(27,13-11-18(3)4)14-12-19(5)6/h9,11-12,15-16,31-32H,7,10,13-14H2,1-6,8H3
InChIKeyIMGXSFJBAINDMN-UHFFFAOYSA-N
XLogP7.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one?
The IUPAC name of 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one (CID 89142912) is 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one.
What is the SMILES notation for 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one?
The canonical SMILES for 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one is C=C1C2=C(C=C(OC)C(=O)C2(CC=C(C)C)CC=C(C)C)Oc2cc(O)c(CC=C(C)C)c(O)c21.
What is the InChIKey of 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one?
The InChIKey is IMGXSFJBAINDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O5/c1-17(2)9-10-21-22(31)15-23-26(28(21)32)20(7)27-24(35-23)16-25(34-8)29(33)30(27,13-11-18(3)4)14-12-19(5)6/h9,11-12,15-16,31-32H,7,10,13-14H2,1-6,8H3.
What are the key properties of 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one?
6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one has a molecular weight of 476.61 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one is sourced from PubChem (CID 89142912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).