7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C18H18O6 — CID 2277193

IUPAC7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(=O)COc1cc(OCC(C)=O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C18H18O6/c1-10(19)8-22-12-6-15(23-9-11(2)20)17-13-4-3-5-14(13)18(21)24-16(17)7-12/h6-7H,3-5,8-9H2,1-2H3
InChIKeyIFIWKDMPLNYQCK-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.22
Rot. Bonds6

About 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 2277193) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID2277193
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(=O)COc1cc(OCC(C)=O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C18H18O6/c1-10(19)8-22-12-6-15(23-9-11(2)20)17-13-4-3-5-14(13)18(21)24-16(17)7-12/h6-7H,3-5,8-9H2,1-2H3
InChIKeyIFIWKDMPLNYQCK-UHFFFAOYSA-N
XLogP2.22
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 2277193) is 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CC(=O)COc1cc(OCC(C)=O)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is IFIWKDMPLNYQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-10(19)8-22-12-6-15(23-9-11(2)20)17-13-4-3-5-14(13)18(21)24-16(17)7-12/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 330.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 2277193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).