methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C17H16O5 — CID 5315691

IUPACmethyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCOC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3
InChIKeyKFXPBEAXNBSFIQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.10
Rot. Bonds3

About methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 5315691) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Namemethyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID5315691
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namemethyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCOC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3
InChIKeyKFXPBEAXNBSFIQ-UHFFFAOYSA-N
XLogP2.10
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 5315691) is methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is COC(=O)C12OC1(CC=C(C)C)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is KFXPBEAXNBSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 5315691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).