methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate

C21H24O8 — CID 58193696

IUPACmethyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate
SMILESC=CC1CC(C=CC2OC(C=C)C3C(=O)OC(=O)C23)C(C(=O)OC)C1COC=O
InChIInChI=1S/C21H24O8/c1-4-11-8-12(16(19(23)26-3)13(11)9-27-10-22)6-7-15-18-17(14(5-2)28-15)20(24)29-21(18)25/h4-7,10-18H,1-2,8-9H2,3H3
InChIKeySSJNKGYJIXUEDL-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.21
Rot. Bonds8

About methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate

methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate (PubChem CID 58193696) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate
PubChem CID58193696
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate
SMILESC=CC1CC(C=CC2OC(C=C)C3C(=O)OC(=O)C23)C(C(=O)OC)C1COC=O
InChIInChI=1S/C21H24O8/c1-4-11-8-12(16(19(23)26-3)13(11)9-27-10-22)6-7-15-18-17(14(5-2)28-15)20(24)29-21(18)25/h4-7,10-18H,1-2,8-9H2,3H3
InChIKeySSJNKGYJIXUEDL-UHFFFAOYSA-N
XLogP1.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate (CID 58193696) is methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate is C=CC1CC(C=CC2OC(C=C)C3C(=O)OC(=O)C23)C(C(=O)OC)C1COC=O.
What is the InChIKey of methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate?
The InChIKey is SSJNKGYJIXUEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-4-11-8-12(16(19(23)26-3)13(11)9-27-10-22)6-7-15-18-17(14(5-2)28-15)20(24)29-21(18)25/h4-7,10-18H,1-2,8-9H2,3H3.
What are the key properties of methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate?
methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-5-[2-(1-ethenyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-3-yl)ethenyl]-2-(formyloxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 58193696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).