2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one

C23H20O5 — CID 144608396

IUPAC2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one
SMILESC=C/C=C\C(=C/C(C)=C\C)c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIInChI=1S/C23H20O5/c1-4-6-7-14(8-13(3)5-2)23-15-9-17(24)19(26)11-21(15)28-22-12-20(27)18(25)10-16(22)23/h4-12,24-26H,1H2,2-3H3/b7-6-,13-5-,14-8+
InChIKeyRCIZQTABKJAGGT-VFHYNHRCSA-N
MW376.41 g/mol
LogP5.11
Rot. Bonds4

About 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one

2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one (PubChem CID 144608396) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one.

Molecular Properties

Compound Name2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one
PubChem CID144608396
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one
SMILESC=C/C=C\C(=C/C(C)=C\C)c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIInChI=1S/C23H20O5/c1-4-6-7-14(8-13(3)5-2)23-15-9-17(24)19(26)11-21(15)28-22-12-20(27)18(25)10-16(22)23/h4-12,24-26H,1H2,2-3H3/b7-6-,13-5-,14-8+
InChIKeyRCIZQTABKJAGGT-VFHYNHRCSA-N
XLogP5.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one?
The IUPAC name of 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one (CID 144608396) is 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one.
What is the SMILES notation for 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one?
The canonical SMILES for 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one is C=C/C=C\C(=C/C(C)=C\C)c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12.
What is the InChIKey of 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one?
The InChIKey is RCIZQTABKJAGGT-VFHYNHRCSA-N. The full InChI is InChI=1S/C23H20O5/c1-4-6-7-14(8-13(3)5-2)23-15-9-17(24)19(26)11-21(15)28-22-12-20(27)18(25)10-16(22)23/h4-12,24-26H,1H2,2-3H3/b7-6-,13-5-,14-8+.
What are the key properties of 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one?
2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one has a molecular weight of 376.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one is sourced from PubChem (CID 144608396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).