6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid

C29H18O9 — CID 155767614

IUPAC6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid
SMILESO=COc1cc2c(cc1OC=O)C(c1ccccc1)(c1ccccc1)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C29H18O9/c30-15-36-25-13-22-24(14-26(25)37-16-31)38-23-12-20(28(34)35)19(27(32)33)11-21(23)29(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16H,(H,32,33)(H,34,35)
InChIKeyVULMLMKBDPCOTN-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.64
Rot. Bonds8

About 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid

6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid (PubChem CID 155767614) has the molecular formula C29H18O9 and a molecular weight of 510.45 g/mol. Its IUPAC name is 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid
PubChem CID155767614
Molecular FormulaC29H18O9
Molecular Weight510.45 g/mol
Exact Mass510.10
IUPAC Name6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid
SMILESO=COc1cc2c(cc1OC=O)C(c1ccccc1)(c1ccccc1)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C29H18O9/c30-15-36-25-13-22-24(14-26(25)37-16-31)38-23-12-20(28(34)35)19(27(32)33)11-21(23)29(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16H,(H,32,33)(H,34,35)
InChIKeyVULMLMKBDPCOTN-UHFFFAOYSA-N
XLogP4.64
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid?
The IUPAC name of 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid (CID 155767614) is 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid.
What is the SMILES notation for 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid?
The canonical SMILES for 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid is O=COc1cc2c(cc1OC=O)C(c1ccccc1)(c1ccccc1)c1cc(C(=O)O)c(C(=O)O)cc1O2.
What is the InChIKey of 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid?
The InChIKey is VULMLMKBDPCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O9/c30-15-36-25-13-22-24(14-26(25)37-16-31)38-23-12-20(28(34)35)19(27(32)33)11-21(23)29(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16H,(H,32,33)(H,34,35).
What are the key properties of 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid?
6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid has a molecular weight of 510.45 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diformyloxy-9,9-diphenylxanthene-2,3-dicarboxylic acid is sourced from PubChem (CID 155767614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).