[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate

C20H22O6 — CID 16745662

IUPAC[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIInChI=1S/C20H22O6/c1-20(26-19(23)13-6-3-4-7-13)17(21)11-14-10-15(8-5-9-24-2)25-12-16(14)18(20)22/h5,8,10-13H,3-4,6-7,9H2,1-2H3/b8-5+
InChIKeySKNPOQJMMFXCCV-VMPITWQZSA-N
MW358.39 g/mol
LogP2.56
Rot. Bonds5

About [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate

[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate (PubChem CID 16745662) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
PubChem CID16745662
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIInChI=1S/C20H22O6/c1-20(26-19(23)13-6-3-4-7-13)17(21)11-14-10-15(8-5-9-24-2)25-12-16(14)18(20)22/h5,8,10-13H,3-4,6-7,9H2,1-2H3/b8-5+
InChIKeySKNPOQJMMFXCCV-VMPITWQZSA-N
XLogP2.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.56
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-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate (CID 16745662) is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate.
What is the SMILES notation for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The canonical SMILES for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1.
What is the InChIKey of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The InChIKey is SKNPOQJMMFXCCV-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22O6/c1-20(26-19(23)13-6-3-4-7-13)17(21)11-14-10-15(8-5-9-24-2)25-12-16(14)18(20)22/h5,8,10-13H,3-4,6-7,9H2,1-2H3/b8-5+.
What are the key properties of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate is sourced from PubChem (CID 16745662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).