[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate

C21H24O7 — CID 16745664

IUPAC[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
SMILESCOC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIInChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3
InChIKeyZRVYBMPHJCOKOU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.70
Rot. Bonds6

About [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate

[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate (PubChem CID 16745664) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
PubChem CID16745664
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
SMILESCOC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIInChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3
InChIKeyZRVYBMPHJCOKOU-UHFFFAOYSA-N
XLogP2.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The IUPAC name of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate (CID 16745664) is [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate.
What is the SMILES notation for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The canonical SMILES for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate is COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1.
What is the InChIKey of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
The InChIKey is ZRVYBMPHJCOKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3.
What are the key properties of [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate?
[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate is sourced from PubChem (CID 16745664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).