2,3-Epoxysesamone

Substructure search Find similar structures

Basic information

CAS: 111261-12-2
Standard SMILES: CC(C)=CCC12OC1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: TWESJUCJKWFWQV-UHFFFAOYSA-N
Molecular formula: C15H14O5
Average molar mass: 274.27 g/mol
Monoisotopic mass: 274.08412354

Overview

2,3-Epoxysesamone is an organic heterotricyclic compound, an epoxide, a member of phenols and a cyclic ketone.

Names & identifiers

Preferred name: 2,3-Epoxysesamone
IUPAC: 3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione

Names & synonyms

2,3-Epoxysesamone2,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone3,6-dihydroxy-1a-(3-methylbut-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione3,6-dihydroxy-1a-(3-methylbut-2-en-1-yl)-1aH,2H,7H,7aH-naphtho(2,3-b)oxirene-2,7-dioneRefChem:908671NSC6233223,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione111261-12-23,6-Dihydroxy-1a-(3-methylbut-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione2,3-Epoxy-2-prenylnaphthazarinTWESJUCJKWFWQV-UHFFFAOYSA-CHEBI:174606

Show more names

DTXSID201129425NSC-6233223,6-Dihydroxy-1a-(3-methyl-2-butenyl)naphth[2,3-b]-2,7(1aH,7aH)-dione1a,7a-Dihydro-3,6-dihydroxy-1a-(3-methyl-2-buten-1-yl)naphth[2,3-b]oxirene-2,7-dioneInChI=1/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3

Database identifiers

CAS: 111261-12-2
PubChem CID: 360837
DTXSID: DTXSID201129425
ChEBI: CHEBI:174606
Nikkaji: J1.816.544I

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 87.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 492

Experimental & physicochemical properties

Melting Point85 - 86 °C

Physical DescriptionSolid

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…