(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate

C16H8O5 — CID 72737240

IUPAC(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1
InChIInChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
InChIKeyXATCLDDNQMSADP-UHFFFAOYSA-N
MW280.24 g/mol
LogP3.18
Rot. Bonds2

About (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate

(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate (PubChem CID 72737240) has the molecular formula C16H8O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate
PubChem CID72737240
Molecular FormulaC16H8O5
Molecular Weight280.24 g/mol
Exact Mass280.04
IUPAC Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1
InChIInChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
InChIKeyXATCLDDNQMSADP-UHFFFAOYSA-N
XLogP3.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate?
The IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate (CID 72737240) is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate.
What is the SMILES notation for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate?
The canonical SMILES for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate is O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1.
What is the InChIKey of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate?
The InChIKey is XATCLDDNQMSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H.
What are the key properties of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate?
(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) furan-2-carboxylate is sourced from PubChem (CID 72737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).