ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate

C19H12O6 — CID 102107921

IUPACethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3oc4ccccc4c(=O)c32)oc1=O
InChIInChI=1S/C19H12O6/c1-2-23-18(21)12-9-11-14(25-19(12)22)7-8-15-16(11)17(20)10-5-3-4-6-13(10)24-15/h3-9H,2H2,1H3
InChIKeyIYVLVNLAVNSLDK-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.23
Rot. Bonds2

About ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate

ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate (PubChem CID 102107921) has the molecular formula C19H12O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
PubChem CID102107921
Molecular FormulaC19H12O6
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Nameethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3oc4ccccc4c(=O)c32)oc1=O
InChIInChI=1S/C19H12O6/c1-2-23-18(21)12-9-11-14(25-19(12)22)7-8-15-16(11)17(20)10-5-3-4-6-13(10)24-15/h3-9H,2H2,1H3
InChIKeyIYVLVNLAVNSLDK-UHFFFAOYSA-N
XLogP3.23
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate?
The IUPAC name of ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate (CID 102107921) is ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate.
What is the SMILES notation for ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate?
The canonical SMILES for ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate is CCOC(=O)c1cc2c(ccc3oc4ccccc4c(=O)c32)oc1=O.
What is the InChIKey of ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate?
The InChIKey is IYVLVNLAVNSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O6/c1-2-23-18(21)12-9-11-14(25-19(12)22)7-8-15-16(11)17(20)10-5-3-4-6-13(10)24-15/h3-9H,2H2,1H3.
What are the key properties of ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate?
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate is sourced from PubChem (CID 102107921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).