(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate

C18H14O6 — CID 16759460

IUPAC(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate
SMILESCC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIInChI=1S/C18H14O6/c1-18(24-17(21)13-3-2-6-22-13)15(19)8-11-7-14(10-4-5-10)23-9-12(11)16(18)20/h2-3,6-10H,4-5H2,1H3
InChIKeyRPKPRQGWDHATHB-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.48
Rot. Bonds3

About (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate

(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate (PubChem CID 16759460) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate
PubChem CID16759460
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate
SMILESCC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIInChI=1S/C18H14O6/c1-18(24-17(21)13-3-2-6-22-13)15(19)8-11-7-14(10-4-5-10)23-9-12(11)16(18)20/h2-3,6-10H,4-5H2,1H3
InChIKeyRPKPRQGWDHATHB-UHFFFAOYSA-N
XLogP2.48
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate?
The IUPAC name of (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate (CID 16759460) is (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate.
What is the SMILES notation for (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate?
The canonical SMILES for (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate is CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O.
What is the InChIKey of (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate?
The InChIKey is RPKPRQGWDHATHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-18(24-17(21)13-3-2-6-22-13)15(19)8-11-7-14(10-4-5-10)23-9-12(11)16(18)20/h2-3,6-10H,4-5H2,1H3.
What are the key properties of (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate?
(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate is sourced from PubChem (CID 16759460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).