5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

C28H32O6 — CID 11619632

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12
InChIInChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
InChIKeyQRQRZDHZRAXLKZ-LICLKQGHSA-N
MW464.56 g/mol
LogP6.51
Rot. Bonds7

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 11619632) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID11619632
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12
InChIInChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
InChIKeyQRQRZDHZRAXLKZ-LICLKQGHSA-N
XLogP6.51
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,7-dimethylocta-2,6-dienyl)-1,3,6,7-tetrahydroxy-5-(3-methylbut-2-enyl)xanthen-9-one
CID 73043803
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
CID 163086226
4,7,8-trihydroxy-2,3,3-trimethyl-9-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one
CID 11689770
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 11167179
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one (CID 11619632) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is QRQRZDHZRAXLKZ-LICLKQGHSA-N. The full InChI is InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 464.56 g/mol, XLogP of 6.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 11619632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).