1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one

C15H14O3 — CID 11032062

IUPAC1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one
SMILESCC1=CC2=CC(C)(C)OC(c3ccoc3)=C2C1=O
InChIInChI=1S/C15H14O3/c1-9-6-11-7-15(2,3)18-14(12(11)13(9)16)10-4-5-17-8-10/h4-8H,1-3H3
InChIKeyZBPDUCOIPHVDSN-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.25
Rot. Bonds1

About 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one

1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one (PubChem CID 11032062) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one.

Molecular Properties

Compound Name1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one
PubChem CID11032062
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one
SMILESCC1=CC2=CC(C)(C)OC(c3ccoc3)=C2C1=O
InChIInChI=1S/C15H14O3/c1-9-6-11-7-15(2,3)18-14(12(11)13(9)16)10-4-5-17-8-10/h4-8H,1-3H3
InChIKeyZBPDUCOIPHVDSN-UHFFFAOYSA-N
XLogP3.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one?
The IUPAC name of 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one (CID 11032062) is 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one.
What is the SMILES notation for 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one?
The canonical SMILES for 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one is CC1=CC2=CC(C)(C)OC(c3ccoc3)=C2C1=O.
What is the InChIKey of 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one?
The InChIKey is ZBPDUCOIPHVDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-9-6-11-7-15(2,3)18-14(12(11)13(9)16)10-4-5-17-8-10/h4-8H,1-3H3.
What are the key properties of 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one?
1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one has a molecular weight of 242.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one is sourced from PubChem (CID 11032062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).