1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde

C14H10O5 — CID 174713035

IUPAC1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde
SMILESO=CC1c2ccc(O)c(O)c2Oc2cccc(O)c21
InChIInChI=1S/C14H10O5/c15-6-8-7-4-5-10(17)13(18)14(7)19-11-3-1-2-9(16)12(8)11/h1-6,8,16-18H
InChIKeyVMAWDLLZLSCGNQ-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.24
Rot. Bonds1

About 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde

1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde (PubChem CID 174713035) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde.

Molecular Properties

Compound Name1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde
PubChem CID174713035
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde
SMILESO=CC1c2ccc(O)c(O)c2Oc2cccc(O)c21
InChIInChI=1S/C14H10O5/c15-6-8-7-4-5-10(17)13(18)14(7)19-11-3-1-2-9(16)12(8)11/h1-6,8,16-18H
InChIKeyVMAWDLLZLSCGNQ-UHFFFAOYSA-N
XLogP2.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde?
The IUPAC name of 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde (CID 174713035) is 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde.
What is the SMILES notation for 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde?
The canonical SMILES for 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde is O=CC1c2ccc(O)c(O)c2Oc2cccc(O)c21.
What is the InChIKey of 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde?
The InChIKey is VMAWDLLZLSCGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c15-6-8-7-4-5-10(17)13(18)14(7)19-11-3-1-2-9(16)12(8)11/h1-6,8,16-18H.
What are the key properties of 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde?
1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde has a molecular weight of 258.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trihydroxy-9H-xanthene-9-carbaldehyde is sourced from PubChem (CID 174713035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).